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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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/S1_RNA_search-b1bcab3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S1_RNA_search-b1bcab3c/inputs/seq.fa: 1 curr_seq: _AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGACUCCUGGAAGAUGACCAGGUGAUAGGCAGCAGGUGUAAGCACAGUAAUGUGUUUAGCUGAGCUGUACUAAUAAGUCGUGCGACUUCCCUUG 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 94 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: 475 n_atoms_counter: 475 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.......)))))...((((((((.(((.((((((((....)))))))))))..))))).)))..(((((....)))))......_ nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 5, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 36, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 35, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 34, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 32, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 31, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 26, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 25, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 78, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 77, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 76, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 75, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 74, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 94.000000 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: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (S_DIST_RNA) chem. 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: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (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: 1 Temperature: 1.250000 Total energy: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1544.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1544.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556920 (E_RNA) where: Base-Base interactions energy: -11.451 where: short stacking energy: -11.451 Base-Backbone interact. energy: -0.000 local terms energy: -366.106317 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1921.976 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -775.529425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.529425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.998365 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -189.417 Base-Backbone interact. energy: -1.026 local terms energy: -267.158026 where: bonds (distance) C4'-P energy: -64.641 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: -69.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -844.431562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.431562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.045640 (E_RNA) where: Base-Base interactions energy: -449.650 where: short stacking energy: -180.040 Base-Backbone interact. energy: -0.672 local terms energy: -241.723406 where: bonds (distance) C4'-P energy: -65.225 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: -152.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -791.256075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.256075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.448653 (E_RNA) where: Base-Base interactions energy: -462.555 where: short stacking energy: -184.905 Base-Backbone interact. energy: -1.757 local terms energy: -215.136478 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: -111.807 (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: 2 Temperature: 1.050000 Total energy: -774.701595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.701595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.982961 (E_RNA) where: Base-Base interactions energy: -393.265 where: short stacking energy: -135.763 Base-Backbone interact. energy: -1.669 local terms energy: -229.048298 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: -150.719 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -755.676981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.676981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.119665 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.081 local terms energy: -225.114293 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: -99.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -748.907622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.907622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.372943 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.029 local terms energy: -224.554689 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: -138.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -740.353620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.353620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148905 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.252 local terms energy: -203.455701 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: -136.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -723.287622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.287622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300520 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -138.434 Base-Backbone interact. energy: -1.682 local terms energy: -193.244885 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: -151.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -623.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.810306 (E_RNA) where: Base-Base interactions energy: -296.701 where: short stacking energy: -91.625 Base-Backbone interact. energy: -1.266 local terms energy: -173.843268 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: -151.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -551.795464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.705053 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -78.911 Base-Backbone interact. energy: 0.574 local terms energy: -189.836412 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: -97.090 (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: 3 Temperature: 0.900000 Total energy: -832.908613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.908613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.215594 (E_RNA) where: Base-Base interactions energy: -468.544 where: short stacking energy: -209.920 Base-Backbone interact. energy: -1.760 local terms energy: -266.911204 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -63.749 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: -95.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -927.524557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.524557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.149138 (E_RNA) where: Base-Base interactions energy: -491.620 where: short stacking energy: -205.565 Base-Backbone interact. energy: 0.087 local terms energy: -244.616812 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: -191.375 (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: 3 Temperature: 1.000000 Total energy: -937.509450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.509450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.686440 (E_RNA) where: Base-Base interactions energy: -516.056 where: short stacking energy: -200.989 Base-Backbone interact. energy: -1.280 local terms energy: -247.350624 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -172.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -907.679121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.679121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.329684 (E_RNA) where: Base-Base interactions energy: -492.093 where: short stacking energy: -181.423 Base-Backbone interact. energy: -1.500 local terms energy: -227.736571 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: -186.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -826.653517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.653517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.721286 (E_RNA) where: Base-Base interactions energy: -453.014 where: short stacking energy: -169.164 Base-Backbone interact. energy: -1.703 local terms energy: -220.003863 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -151.932 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -868.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.652864 (E_RNA) where: Base-Base interactions energy: -469.154 where: short stacking energy: -149.883 Base-Backbone interact. energy: -1.644 local terms energy: -196.855020 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: -201.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -843.186498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.186498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.086852 (E_RNA) where: Base-Base interactions energy: -452.640 where: short stacking energy: -183.027 Base-Backbone interact. energy: -0.900 local terms energy: -217.546951 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: -172.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -882.890262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.890262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.750220 (E_RNA) where: Base-Base interactions energy: -475.301 where: short stacking energy: -179.760 Base-Backbone interact. energy: -1.284 local terms energy: -205.165622 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: -201.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -748.166973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.166973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.172364 (E_RNA) where: Base-Base interactions energy: -372.957 where: short stacking energy: -118.450 Base-Backbone interact. energy: 1.644 local terms energy: -189.859207 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: -186.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -723.233923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.233923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.606165 (E_RNA) where: Base-Base interactions energy: -369.851 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.637 local terms energy: -188.117577 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: -164.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -971.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.175906 (E_RNA) where: Base-Base interactions energy: -520.462 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.922 local terms energy: -252.791428 where: bonds (distance) C4'-P energy: -64.069 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: -196.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -866.079657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.079657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.603761 (E_RNA) where: Base-Base interactions energy: -468.252 where: short stacking energy: -190.531 Base-Backbone interact. energy: -0.688 local terms energy: -271.663581 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: -125.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -982.986611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.986611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.902533 (E_RNA) where: Base-Base interactions energy: -551.636 where: short stacking energy: -228.795 Base-Backbone interact. energy: 1.084 local terms energy: -247.350301 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: -185.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -922.831560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.831560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.870160 (E_RNA) where: Base-Base interactions energy: -486.220 where: short stacking energy: -176.871 Base-Backbone interact. energy: -0.302 local terms energy: -247.347861 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: -188.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -913.419380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.419380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.498310 (E_RNA) where: Base-Base interactions energy: -496.596 where: short stacking energy: -183.656 Base-Backbone interact. energy: 6.131 local terms energy: -224.033300 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -198.921 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -902.958210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.958210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.892251 (E_RNA) where: Base-Base interactions energy: -519.249 where: short stacking energy: -186.514 Base-Backbone interact. energy: 0.541 local terms energy: -223.184359 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: -161.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -923.610983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.610983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.392958 (E_RNA) where: Base-Base interactions energy: -493.219 where: short stacking energy: -181.015 Base-Backbone interact. energy: -1.143 local terms energy: -226.030867 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: -203.218 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -856.576167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.576167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.156830 (E_RNA) where: Base-Base interactions energy: -463.527 where: short stacking energy: -177.332 Base-Backbone interact. energy: -1.178 local terms energy: -210.451830 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: -181.419 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -792.949683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.949683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.043421 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -154.238 Base-Backbone interact. energy: -1.301 local terms energy: -185.745814 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: -183.906 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -757.882999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.882999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.504777 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -139.328 Base-Backbone interact. energy: 1.360 local terms energy: -181.384998 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: -186.378 (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: 5 Temperature: 0.900000 Total energy: -990.462666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.462666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.303140 (E_RNA) where: Base-Base interactions energy: -529.058 where: short stacking energy: -193.385 Base-Backbone interact. energy: -1.938 local terms energy: -262.307369 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -197.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1056.728747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.728747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.384860 (E_RNA) where: Base-Base interactions energy: -591.791 where: short stacking energy: -230.225 Base-Backbone interact. energy: -0.815 local terms energy: -260.778641 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: -203.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -918.614692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.614692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.936406 (E_RNA) where: Base-Base interactions energy: -472.022 where: short stacking energy: -180.485 Base-Backbone interact. energy: 0.495 local terms energy: -264.409120 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: -182.678 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -950.209622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.209622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.592902 (E_RNA) where: Base-Base interactions energy: -507.836 where: short stacking energy: -203.483 Base-Backbone interact. energy: -0.777 local terms energy: -244.980137 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: -196.617 (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: 5 Temperature: 1.100000 Total energy: -961.887000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.887000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.038566 (E_RNA) where: Base-Base interactions energy: -530.486 where: short stacking energy: -210.737 Base-Backbone interact. energy: -1.618 local terms energy: -235.934657 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: -193.848 (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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -907.191652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.191652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.978115 (E_RNA) where: Base-Base interactions energy: -519.036 where: short stacking energy: -199.017 Base-Backbone interact. energy: -0.641 local terms energy: -235.301025 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: -152.214 (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: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -946.213429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.213429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.333717 (E_RNA) where: Base-Base interactions energy: -531.453 where: short stacking energy: -211.111 Base-Backbone interact. energy: -0.818 local terms energy: -221.062510 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: -192.880 (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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -892.227740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.227740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.437045 (E_RNA) where: Base-Base interactions energy: -487.497 where: short stacking energy: -188.321 Base-Backbone interact. energy: -1.155 local terms energy: -207.785338 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: -195.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -805.951469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.951469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.356516 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.597 local terms energy: -218.890852 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: -176.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -847.998675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.998675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.448726 (E_RNA) where: Base-Base interactions energy: -448.876 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.067 local terms energy: -209.505809 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: -189.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1086.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.676390 (E_RNA) where: Base-Base interactions energy: -610.238 where: short stacking energy: -236.322 Base-Backbone interact. energy: -0.306 local terms energy: -269.131764 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -67.651 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -991.253578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.253578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.858811 (E_RNA) where: Base-Base interactions energy: -508.035 where: short stacking energy: -196.965 Base-Backbone interact. energy: -1.405 local terms energy: -283.419312 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -68.345 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: -198.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1028.460917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.460917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.415614 (E_RNA) where: Base-Base interactions energy: -566.393 where: short stacking energy: -232.309 Base-Backbone interact. energy: -1.200 local terms energy: -259.823214 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: -201.045 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -945.084281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.084281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.102019 (E_RNA) where: Base-Base interactions energy: -509.385 where: short stacking energy: -170.176 Base-Backbone interact. energy: 4.712 local terms energy: -258.429823 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: -181.982 (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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -985.318381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.318381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.438064 (E_RNA) where: Base-Base interactions energy: -547.234 where: short stacking energy: -215.498 Base-Backbone interact. energy: 0.434 local terms energy: -237.638702 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: -200.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -917.091482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.091482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.048078 (E_RNA) where: Base-Base interactions energy: -500.172 where: short stacking energy: -187.514 Base-Backbone interact. energy: -0.155 local terms energy: -247.721063 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: -169.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -950.877294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.877294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.240802 (E_RNA) where: Base-Base interactions energy: -519.297 where: short stacking energy: -202.710 Base-Backbone interact. energy: -0.690 local terms energy: -237.253872 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: -193.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -908.480751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.480751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.442800 (E_RNA) where: Base-Base interactions energy: -489.015 where: short stacking energy: -188.069 Base-Backbone interact. energy: -0.519 local terms energy: -224.908512 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: -194.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -925.036154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.036154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.664182 (E_RNA) where: Base-Base interactions energy: -522.628 where: short stacking energy: -191.624 Base-Backbone interact. energy: 3.386 local terms energy: -202.422735 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: -203.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -816.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.295084 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.989 local terms energy: -190.873208 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: -189.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1102.154920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.154920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.354920 (E_RNA) where: Base-Base interactions energy: -619.118 where: short stacking energy: -246.288 Base-Backbone interact. energy: -4.135 local terms energy: -270.101582 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -61.267 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1105.010726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.010726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.742530 (E_RNA) where: Base-Base interactions energy: -631.472 where: short stacking energy: -262.893 Base-Backbone interact. energy: -0.141 local terms energy: -274.129910 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: -199.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -958.827371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.827371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.250710 (E_RNA) where: Base-Base interactions energy: -527.860 where: short stacking energy: -206.339 Base-Backbone interact. energy: -1.141 local terms energy: -247.249572 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: -182.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1029.081845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.081845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.240987 (E_RNA) where: Base-Base interactions energy: -555.087 where: short stacking energy: -222.288 Base-Backbone interact. energy: -0.468 local terms energy: -270.685832 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: -202.841 (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: 7 Temperature: 1.100000 Total energy: -908.236568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.236568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.751450 (E_RNA) where: Base-Base interactions energy: -479.341 where: short stacking energy: -168.767 Base-Backbone interact. energy: 0.433 local terms energy: -237.843479 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: -191.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -993.200270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.200270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.828819 (E_RNA) where: Base-Base interactions energy: -542.109 where: short stacking energy: -217.362 Base-Backbone interact. energy: -2.152 local terms energy: -245.567159 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: -203.371 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -923.450992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.450992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.502739 (E_RNA) where: Base-Base interactions energy: -509.574 where: short stacking energy: -181.737 Base-Backbone interact. energy: 0.819 local terms energy: -224.747573 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -54.802 Dist. restrs. and SS energy: -189.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -987.420269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.420269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.234463 (E_RNA) where: Base-Base interactions energy: -550.702 where: short stacking energy: -219.880 Base-Backbone interact. energy: -0.985 local terms energy: -230.546548 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: -205.186 (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: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -884.990173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.990173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.014832 (E_RNA) where: Base-Base interactions energy: -483.801 where: short stacking energy: -178.449 Base-Backbone interact. energy: -1.022 local terms energy: -206.191624 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: -193.975 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -831.395502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.395502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.544316 (E_RNA) where: Base-Base interactions energy: -454.923 where: short stacking energy: -162.667 Base-Backbone interact. energy: 5.749 local terms energy: -200.370536 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: -181.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1123.517750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.517750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.717750 (E_RNA) where: Base-Base interactions energy: -635.772 where: short stacking energy: -257.006 Base-Backbone interact. energy: -0.581 local terms energy: -278.364304 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: -208.800 (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: 8 Temperature: 0.950000 Total energy: -1089.891965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.891965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.900570 (E_RNA) where: Base-Base interactions energy: -630.872 where: short stacking energy: -236.211 Base-Backbone interact. energy: -1.048 local terms energy: -250.980122 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1039.449764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.449764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.200711 (E_RNA) where: Base-Base interactions energy: -581.433 where: short stacking energy: -241.282 Base-Backbone interact. energy: -0.936 local terms energy: -261.831781 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: -195.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -983.031552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.031552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.841978 (E_RNA) where: Base-Base interactions energy: -552.416 where: short stacking energy: -224.170 Base-Backbone interact. energy: -2.883 local terms energy: -240.542805 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: -187.190 (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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1029.400894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.400894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.600894 (E_RNA) where: Base-Base interactions energy: -564.983 where: short stacking energy: -237.423 Base-Backbone interact. energy: -1.310 local terms energy: -254.308173 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -938.848767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.848767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.470446 (E_RNA) where: Base-Base interactions energy: -513.580 where: short stacking energy: -201.010 Base-Backbone interact. energy: -0.347 local terms energy: -233.543549 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: -191.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -996.552234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.552234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.243744 (E_RNA) where: Base-Base interactions energy: -545.567 where: short stacking energy: -215.266 Base-Backbone interact. energy: 1.267 local terms energy: -248.943291 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: -203.308 (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: 8 Temperature: 1.250000 Total energy: -976.260247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.260247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.808728 (E_RNA) where: Base-Base interactions energy: -530.541 where: short stacking energy: -202.787 Base-Backbone interact. energy: -0.951 local terms energy: -247.316281 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: -197.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -902.888458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.888458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.049654 (E_RNA) where: Base-Base interactions energy: -512.259 where: short stacking energy: -189.479 Base-Backbone interact. energy: -0.576 local terms energy: -194.215418 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: -195.839 (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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -847.250730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.250730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.050342 (E_RNA) where: Base-Base interactions energy: -468.164 where: short stacking energy: -168.644 Base-Backbone interact. energy: 0.233 local terms energy: -204.119185 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: -175.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1144.735689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.735689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.377426 (E_RNA) where: Base-Base interactions energy: -651.711 where: short stacking energy: -262.195 Base-Backbone interact. energy: -0.528 local terms energy: -289.138834 where: bonds (distance) C4'-P energy: -57.134 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: -203.358 (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: 9 Temperature: 0.950000 Total energy: -1086.723602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.723602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.879868 (E_RNA) where: Base-Base interactions energy: -613.376 where: short stacking energy: -254.136 Base-Backbone interact. energy: -1.517 local terms energy: -274.986839 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: -196.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1053.692824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.692824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.387224 (E_RNA) where: Base-Base interactions energy: -573.289 where: short stacking energy: -245.303 Base-Backbone interact. energy: 0.521 local terms energy: -277.619799 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: -203.306 (S_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: 9 Temperature: 1.050000 Total energy: -1071.430066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.430066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.297922 (E_RNA) where: Base-Base interactions energy: -599.538 where: short stacking energy: -234.189 Base-Backbone interact. energy: -0.633 local terms energy: -266.126326 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: -205.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -977.964967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.964967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.829080 (E_RNA) where: Base-Base interactions energy: -575.088 where: short stacking energy: -216.723 Base-Backbone interact. energy: 4.577 local terms energy: -221.317377 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: -186.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1039.922396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.922396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.973467 (E_RNA) where: Base-Base interactions energy: -584.546 where: short stacking energy: -224.628 Base-Backbone interact. energy: -1.406 local terms energy: -247.021485 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: -206.949 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -892.104625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.104625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.025845 (E_RNA) where: Base-Base interactions energy: -473.918 where: short stacking energy: -182.761 Base-Backbone interact. energy: 6.959 local terms energy: -224.066532 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: -201.079 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -947.394491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.394491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.113390 (E_RNA) where: Base-Base interactions energy: -534.138 where: short stacking energy: -196.367 Base-Backbone interact. energy: -1.054 local terms energy: -216.921779 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: -195.281 (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: 9 Temperature: 1.300000 Total energy: -957.719407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.719407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.230838 (E_RNA) where: Base-Base interactions energy: -521.659 where: short stacking energy: -209.457 Base-Backbone interact. energy: -1.386 local terms energy: -232.185565 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: -202.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -874.329487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.329487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.916474 (E_RNA) where: Base-Base interactions energy: -461.340 where: short stacking energy: -169.802 Base-Backbone interact. energy: 0.738 local terms energy: -223.314299 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: -190.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1172.071129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.071129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.271129 (E_RNA) where: Base-Base interactions energy: -686.228 where: short stacking energy: -252.538 Base-Backbone interact. energy: 2.150 local terms energy: -279.193394 where: bonds (distance) C4'-P energy: -63.878 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1056.998810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.998810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.646766 (E_RNA) where: Base-Base interactions energy: -581.662 where: short stacking energy: -230.389 Base-Backbone interact. energy: -0.199 local terms energy: -277.785810 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: -197.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1071.176633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.176633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.180597 (E_RNA) where: Base-Base interactions energy: -596.050 where: short stacking energy: -246.820 Base-Backbone interact. energy: -0.983 local terms energy: -267.147970 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: -206.996 (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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1045.496782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.496782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.325782 (E_RNA) where: Base-Base interactions energy: -572.027 where: short stacking energy: -235.859 Base-Backbone interact. energy: 0.579 local terms energy: -268.877822 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: -205.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1073.719995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.719995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.725184 (E_RNA) where: Base-Base interactions energy: -606.670 where: short stacking energy: -248.482 Base-Backbone interact. energy: 0.089 local terms energy: -260.144153 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -70.401 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -981.472627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.472627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.355170 (E_RNA) where: Base-Base interactions energy: -573.477 where: short stacking energy: -216.194 Base-Backbone interact. energy: -0.764 local terms energy: -216.114679 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: -191.117 (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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -981.944659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.944659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.026917 (E_RNA) where: Base-Base interactions energy: -562.406 where: short stacking energy: -225.928 Base-Backbone interact. energy: -1.452 local terms energy: -224.168777 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: -193.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -945.158085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.158085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.029940 (E_RNA) where: Base-Base interactions energy: -516.285 where: short stacking energy: -213.114 Base-Backbone interact. energy: 0.009 local terms energy: -236.753657 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: -192.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -966.490082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.490082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.764151 (E_RNA) where: Base-Base interactions energy: -539.192 where: short stacking energy: -217.693 Base-Backbone interact. energy: 0.194 local terms energy: -233.766615 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: -193.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -869.454876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.454876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.154028 (E_RNA) where: Base-Base interactions energy: -481.063 where: short stacking energy: -165.295 Base-Backbone interact. energy: -1.927 local terms energy: -187.163729 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: -199.301 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1177.086321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.086321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.286321 (E_RNA) where: Base-Base interactions energy: -671.496 where: short stacking energy: -254.301 Base-Backbone interact. energy: -0.804 local terms energy: -295.986188 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1103.001089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.001089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.002390 (E_RNA) where: Base-Base interactions energy: -628.898 where: short stacking energy: -270.731 Base-Backbone interact. energy: -0.117 local terms energy: -266.987552 where: bonds (distance) C4'-P energy: -54.872 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -67.332 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1031.562803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.562803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.761784 (E_RNA) where: Base-Base interactions energy: -563.315 where: short stacking energy: -222.415 Base-Backbone interact. energy: -1.824 local terms energy: -271.622660 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: -194.801 (S_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: 11 Temperature: 1.050000 Total energy: -1087.426984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.426984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.461029 (E_RNA) where: Base-Base interactions energy: -601.017 where: short stacking energy: -246.960 Base-Backbone interact. energy: -1.635 local terms energy: -277.809547 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: -206.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1034.030716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.030716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.591165 (E_RNA) where: Base-Base interactions energy: -564.793 where: short stacking energy: -234.632 Base-Backbone interact. energy: -1.031 local terms energy: -266.767215 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -58.469 Dist. restrs. and SS energy: -201.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1026.170115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.170115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.003454 (E_RNA) where: Base-Base interactions energy: -578.031 where: short stacking energy: -231.163 Base-Backbone interact. energy: -1.845 local terms energy: -241.127980 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: -205.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -942.855769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.855769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.883981 (E_RNA) where: Base-Base interactions energy: -507.740 where: short stacking energy: -177.911 Base-Backbone interact. energy: -0.764 local terms energy: -245.379632 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: -188.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1003.134763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.248738 (E_RNA) where: Base-Base interactions energy: -571.641 where: short stacking energy: -221.751 Base-Backbone interact. energy: -1.222 local terms energy: -236.385646 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: -193.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -950.531510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.531510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.934609 (E_RNA) where: Base-Base interactions energy: -536.521 where: short stacking energy: -203.181 Base-Backbone interact. energy: -1.565 local terms energy: -224.848291 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: -187.597 (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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -888.795439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.795439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.855621 (E_RNA) where: Base-Base interactions energy: -494.995 where: short stacking energy: -182.215 Base-Backbone interact. energy: -0.672 local terms energy: -201.188001 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: -191.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1201.650616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.650616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.667724 (E_RNA) where: Base-Base interactions energy: -694.598 where: short stacking energy: -251.708 Base-Backbone interact. energy: -0.826 local terms energy: -299.243902 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1107.990057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.990057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.190057 (E_RNA) where: Base-Base interactions energy: -633.114 where: short stacking energy: -258.257 Base-Backbone interact. energy: -0.928 local terms energy: -265.148824 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1135.570079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.570079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.241819 (E_RNA) where: Base-Base interactions energy: -648.702 where: short stacking energy: -274.501 Base-Backbone interact. energy: -0.755 local terms energy: -282.784621 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: -203.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1030.780035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.780035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.964940 (E_RNA) where: Base-Base interactions energy: -554.311 where: short stacking energy: -230.054 Base-Backbone interact. energy: -0.788 local terms energy: -272.865384 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: -202.815 (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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1055.881401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.714828 (E_RNA) where: Base-Base interactions energy: -584.805 where: short stacking energy: -243.642 Base-Backbone interact. energy: -1.420 local terms energy: -266.490174 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: -203.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1010.364591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.364591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.052267 (E_RNA) where: Base-Base interactions energy: -547.409 where: short stacking energy: -223.940 Base-Backbone interact. energy: -0.637 local terms energy: -259.005957 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: -203.312 (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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1038.455481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.455481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.095118 (E_RNA) where: Base-Base interactions energy: -594.770 where: short stacking energy: -225.581 Base-Backbone interact. energy: 0.153 local terms energy: -257.477771 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: -186.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -923.973737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.973737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.434551 (E_RNA) where: Base-Base interactions energy: -485.389 where: short stacking energy: -197.564 Base-Backbone interact. energy: -1.950 local terms energy: -251.095474 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: -185.539 (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: 12 Temperature: 1.300000 Total energy: -955.656689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.656689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.189545 (E_RNA) where: Base-Base interactions energy: -525.323 where: short stacking energy: -207.962 Base-Backbone interact. energy: 1.062 local terms energy: -229.928352 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: -201.467 (S_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: 12 Temperature: 1.350000 Total energy: -941.026524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.026524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.598915 (E_RNA) where: Base-Base interactions energy: -518.460 where: short stacking energy: -203.164 Base-Backbone interact. energy: -0.756 local terms energy: -229.382857 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: -192.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1172.994653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.994653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.061955 (E_RNA) where: Base-Base interactions energy: -674.707 where: short stacking energy: -241.823 Base-Backbone interact. energy: -2.275 local terms energy: -289.080172 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -67.720 Dist. restrs. and SS energy: -206.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1166.553011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.553011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.869589 (E_RNA) where: Base-Base interactions energy: -663.675 where: short stacking energy: -275.808 Base-Backbone interact. energy: 0.584 local terms energy: -303.778187 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -78.769 Dist. restrs. and SS energy: -199.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1098.901864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.901864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.915387 (E_RNA) where: Base-Base interactions energy: -606.394 where: short stacking energy: -251.645 Base-Backbone interact. energy: -0.623 local terms energy: -284.898279 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1053.527304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.527304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.229656 (E_RNA) where: Base-Base interactions energy: -593.898 where: short stacking energy: -247.387 Base-Backbone interact. energy: -0.522 local terms energy: -261.809737 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: -197.298 (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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1066.741064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.741064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.415045 (E_RNA) where: Base-Base interactions energy: -597.506 where: short stacking energy: -255.822 Base-Backbone interact. energy: -0.282 local terms energy: -265.627140 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -203.326 (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: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1074.272812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.272812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.817770 (E_RNA) where: Base-Base interactions energy: -608.260 where: short stacking energy: -249.060 Base-Backbone interact. energy: -2.313 local terms energy: -262.244516 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: -201.455 (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: 13 Temperature: 1.200000 Total energy: -1020.549610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.549610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.112015 (E_RNA) where: Base-Base interactions energy: -565.404 where: short stacking energy: -225.146 Base-Backbone interact. energy: 0.028 local terms energy: -255.735797 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: -199.438 (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: 13 Temperature: 1.250000 Total energy: -963.538397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.538397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.738397 (E_RNA) where: Base-Base interactions energy: -524.130 where: short stacking energy: -203.572 Base-Backbone interact. energy: 2.087 local terms energy: -232.695164 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -907.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.571145 (E_RNA) where: Base-Base interactions energy: -499.191 where: short stacking energy: -191.734 Base-Backbone interact. energy: -1.172 local terms energy: -219.207667 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: -187.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -956.431757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.431757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.632245 (E_RNA) where: Base-Base interactions energy: -525.200 where: short stacking energy: -208.828 Base-Backbone interact. energy: -0.998 local terms energy: -238.433410 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: -191.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1211.822559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.822559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.827801 (E_RNA) where: Base-Base interactions energy: -706.449 where: short stacking energy: -266.590 Base-Backbone interact. energy: -0.928 local terms energy: -297.450901 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1160.874663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.874663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.880091 (E_RNA) where: Base-Base interactions energy: -652.553 where: short stacking energy: -260.542 Base-Backbone interact. energy: -0.316 local terms energy: -301.010801 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: -206.995 (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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1133.085726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.085726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.741359 (E_RNA) where: Base-Base interactions energy: -643.669 where: short stacking energy: -262.414 Base-Backbone interact. energy: 0.325 local terms energy: -286.397239 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: -203.344 (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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1022.396111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.396111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.815934 (E_RNA) where: Base-Base interactions energy: -565.934 where: short stacking energy: -225.477 Base-Backbone interact. energy: 1.108 local terms energy: -256.990333 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: -200.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1103.419895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.419895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.652318 (E_RNA) where: Base-Base interactions energy: -633.512 where: short stacking energy: -247.084 Base-Backbone interact. energy: -1.746 local terms energy: -265.395166 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: -202.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1039.703004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.703004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.552570 (E_RNA) where: Base-Base interactions energy: -572.888 where: short stacking energy: -231.778 Base-Backbone interact. energy: -0.683 local terms energy: -260.981653 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -999.078883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.078883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.689387 (E_RNA) where: Base-Base interactions energy: -557.471 where: short stacking energy: -223.355 Base-Backbone interact. energy: -0.658 local terms energy: -239.560144 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: -201.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1000.394234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.394234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.731310 (E_RNA) where: Base-Base interactions energy: -558.677 where: short stacking energy: -221.844 Base-Backbone interact. energy: -0.264 local terms energy: -241.789927 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: -199.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -953.630821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.630821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.603220 (E_RNA) where: Base-Base interactions energy: -534.672 where: short stacking energy: -212.249 Base-Backbone interact. energy: 0.409 local terms energy: -229.340251 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: -190.028 (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: 14 Temperature: 1.350000 Total energy: -903.083703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.083703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.493503 (E_RNA) where: Base-Base interactions energy: -476.276 where: short stacking energy: -180.343 Base-Backbone interact. energy: -0.349 local terms energy: -242.868416 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: -183.590 (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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1197.615848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.615848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.249184 (E_RNA) where: Base-Base interactions energy: -689.238 where: short stacking energy: -260.530 Base-Backbone interact. energy: 0.057 local terms energy: -305.068337 where: bonds (distance) C4'-P energy: -62.528 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: -203.367 (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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1156.180072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.180072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.363353 (E_RNA) where: Base-Base interactions energy: -662.856 where: short stacking energy: -259.695 Base-Backbone interact. energy: -2.073 local terms energy: -284.433870 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -67.632 Dist. restrs. and SS energy: -206.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1122.631311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.631311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.648936 (E_RNA) where: Base-Base interactions energy: -636.089 where: short stacking energy: -264.951 Base-Backbone interact. energy: -0.179 local terms energy: -279.381436 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -73.753 Dist. restrs. and SS energy: -206.982 (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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1126.605406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.605406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.037074 (E_RNA) where: Base-Base interactions energy: -641.139 where: short stacking energy: -250.501 Base-Backbone interact. energy: -0.502 local terms energy: -287.396223 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: -197.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -998.602667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.602667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.328192 (E_RNA) where: Base-Base interactions energy: -534.596 where: short stacking energy: -222.058 Base-Backbone interact. energy: 1.557 local terms energy: -262.288870 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: -203.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1047.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.773455 (E_RNA) where: Base-Base interactions energy: -592.311 where: short stacking energy: -236.888 Base-Backbone interact. energy: 0.159 local terms energy: -253.621686 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: -201.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1036.693087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.693087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.709154 (E_RNA) where: Base-Base interactions energy: -570.425 where: short stacking energy: -227.295 Base-Backbone interact. energy: -2.792 local terms energy: -256.492045 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: -206.984 (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: 15 Temperature: 1.250000 Total energy: -979.775156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.775156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.334587 (E_RNA) where: Base-Base interactions energy: -533.376 where: short stacking energy: -217.296 Base-Backbone interact. energy: 4.088 local terms energy: -255.046432 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: -195.441 (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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -957.739365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.739365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.768021 (E_RNA) where: Base-Base interactions energy: -531.724 where: short stacking energy: -209.331 Base-Backbone interact. energy: 1.384 local terms energy: -220.427736 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: -206.971 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -908.055785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.055785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.517013 (E_RNA) where: Base-Base interactions energy: -492.716 where: short stacking energy: -196.112 Base-Backbone interact. energy: -0.075 local terms energy: -222.726072 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -192.539 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1186.130308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.130308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.913089 (E_RNA) where: Base-Base interactions energy: -680.628 where: short stacking energy: -276.037 Base-Backbone interact. energy: -0.612 local terms energy: -303.672523 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: -201.217 (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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1144.492737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.492737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.328689 (E_RNA) where: Base-Base interactions energy: -660.044 where: short stacking energy: -271.223 Base-Backbone interact. energy: -0.916 local terms energy: -280.368148 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: -203.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1145.582877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.582877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.585603 (E_RNA) where: Base-Base interactions energy: -656.306 where: short stacking energy: -264.351 Base-Backbone interact. energy: -1.287 local terms energy: -280.992618 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -68.290 Dist. restrs. and SS energy: -206.997 (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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1123.686793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.686793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.588268 (E_RNA) where: Base-Base interactions energy: -634.454 where: short stacking energy: -256.863 Base-Backbone interact. energy: -1.539 local terms energy: -284.595752 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -63.524 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: -203.099 (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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1059.963081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.963081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.762935 (E_RNA) where: Base-Base interactions energy: -592.794 where: short stacking energy: -232.427 Base-Backbone interact. energy: -0.930 local terms energy: -263.038558 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: -203.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -996.936735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.936735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.785250 (E_RNA) where: Base-Base interactions energy: -561.064 where: short stacking energy: -225.019 Base-Backbone interact. energy: -3.405 local terms energy: -238.316407 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: -194.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1055.482178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.482178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.076388 (E_RNA) where: Base-Base interactions energy: -602.334 where: short stacking energy: -253.454 Base-Backbone interact. energy: 0.345 local terms energy: -252.087085 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: -201.406 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -983.687807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.687807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.078968 (E_RNA) where: Base-Base interactions energy: -558.445 where: short stacking energy: -225.826 Base-Backbone interact. energy: -2.092 local terms energy: -225.542109 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: -197.609 (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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -935.390661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.390661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.852445 (E_RNA) where: Base-Base interactions energy: -502.167 where: short stacking energy: -196.328 Base-Backbone interact. energy: -0.521 local terms energy: -245.164108 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: -187.538 (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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -916.909411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.909411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.109411 (E_RNA) where: Base-Base interactions energy: -507.598 where: short stacking energy: -187.536 Base-Backbone interact. energy: -0.334 local terms energy: -200.177776 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1198.278877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.278877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.478877 (E_RNA) where: Base-Base interactions energy: -683.405 where: short stacking energy: -265.416 Base-Backbone interact. energy: -2.226 local terms energy: -303.847993 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1177.560278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.560278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.429085 (E_RNA) where: Base-Base interactions energy: -686.716 where: short stacking energy: -295.237 Base-Backbone interact. energy: -0.730 local terms energy: -284.983302 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -66.306 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -74.718 Dist. restrs. and SS energy: -205.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1143.676368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.676368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.512856 (E_RNA) where: Base-Base interactions energy: -645.852 where: short stacking energy: -279.612 Base-Backbone interact. energy: -0.810 local terms energy: -291.851112 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1139.977201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.977201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.103533 (E_RNA) where: Base-Base interactions energy: -644.095 where: short stacking energy: -267.900 Base-Backbone interact. energy: -0.471 local terms energy: -296.537477 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: -198.874 (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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1043.063575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.063575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.913150 (E_RNA) where: Base-Base interactions energy: -571.790 where: short stacking energy: -226.498 Base-Backbone interact. energy: -0.429 local terms energy: -269.694078 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: -201.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1060.689725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.689725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.704058 (E_RNA) where: Base-Base interactions energy: -581.571 where: short stacking energy: -234.309 Base-Backbone interact. energy: -2.032 local terms energy: -272.100880 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: -204.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -971.294677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.294677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.176214 (E_RNA) where: Base-Base interactions energy: -529.945 where: short stacking energy: -203.017 Base-Backbone interact. energy: -2.208 local terms energy: -242.023410 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: -197.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -988.532052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.532052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.353628 (E_RNA) where: Base-Base interactions energy: -545.407 where: short stacking energy: -223.555 Base-Backbone interact. energy: -1.974 local terms energy: -243.972620 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: -197.178 (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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -963.570824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.570824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.597349 (E_RNA) where: Base-Base interactions energy: -535.378 where: short stacking energy: -215.663 Base-Backbone interact. energy: 1.626 local terms energy: -241.845291 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: -187.973 (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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -959.046130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.046130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.150788 (E_RNA) where: Base-Base interactions energy: -538.905 where: short stacking energy: -207.462 Base-Backbone interact. energy: -0.914 local terms energy: -218.331443 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: -200.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1196.868151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.868151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.068151 (E_RNA) where: Base-Base interactions energy: -692.221 where: short stacking energy: -282.011 Base-Backbone interact. energy: -0.301 local terms energy: -295.546933 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -80.808 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1186.593202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.593202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.220769 (E_RNA) where: Base-Base interactions energy: -700.101 where: short stacking energy: -276.533 Base-Backbone interact. energy: -1.801 local terms energy: -281.318367 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -72.227 Dist. restrs. and SS energy: -203.372 (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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1154.065833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.065833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.339875 (E_RNA) where: Base-Base interactions energy: -677.650 where: short stacking energy: -271.446 Base-Backbone interact. energy: -0.299 local terms energy: -271.390193 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: -204.726 (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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1133.338532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.338532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.538532 (E_RNA) where: Base-Base interactions energy: -640.317 where: short stacking energy: -265.096 Base-Backbone interact. energy: -0.856 local terms energy: -283.365217 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -71.929 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1102.547067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.547067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.173734 (E_RNA) where: Base-Base interactions energy: -617.238 where: short stacking energy: -260.258 Base-Backbone interact. energy: -0.089 local terms energy: -281.846943 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: -203.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1029.040149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.040149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.152324 (E_RNA) where: Base-Base interactions energy: -578.348 where: short stacking energy: -241.253 Base-Backbone interact. energy: -0.266 local terms energy: -256.537957 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -63.279 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: -193.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1011.998603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.998603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.741195 (E_RNA) where: Base-Base interactions energy: -568.482 where: short stacking energy: -227.796 Base-Backbone interact. energy: -1.877 local terms energy: -246.381741 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: -195.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -941.283510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.283510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.357489 (E_RNA) where: Base-Base interactions energy: -501.634 where: short stacking energy: -184.618 Base-Backbone interact. energy: -1.322 local terms energy: -237.400994 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: -200.926 (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: 18 Temperature: 1.300000 Total energy: -999.825745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.825745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.497052 (E_RNA) where: Base-Base interactions energy: -526.458 where: short stacking energy: -206.693 Base-Backbone interact. energy: -2.706 local terms energy: -267.333768 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: -203.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -924.208907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.208907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.906288 (E_RNA) where: Base-Base interactions energy: -537.564 where: short stacking energy: -195.167 Base-Backbone interact. energy: 5.125 local terms energy: -194.467069 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: -197.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1209.486258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.486258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.893046 (E_RNA) where: Base-Base interactions energy: -694.835 where: short stacking energy: -293.784 Base-Backbone interact. energy: -1.599 local terms energy: -306.459126 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -78.081 Dist. restrs. and SS energy: -206.593 (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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1187.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.165252 (E_RNA) where: Base-Base interactions energy: -694.104 where: short stacking energy: -282.985 Base-Backbone interact. energy: -2.400 local terms energy: -282.661469 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1176.018929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.018929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.593472 (E_RNA) where: Base-Base interactions energy: -690.005 where: short stacking energy: -285.396 Base-Backbone interact. energy: 0.705 local terms energy: -280.293687 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: -206.425 (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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1150.839340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.839340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.684024 (E_RNA) where: Base-Base interactions energy: -655.810 where: short stacking energy: -277.871 Base-Backbone interact. energy: -1.891 local terms energy: -287.983087 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: -205.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1099.033460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.033460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.035852 (E_RNA) where: Base-Base interactions energy: -621.513 where: short stacking energy: -268.131 Base-Backbone interact. energy: 0.224 local terms energy: -270.746436 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -76.905 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1034.360549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.360549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.979361 (E_RNA) where: Base-Base interactions energy: -569.118 where: short stacking energy: -223.264 Base-Backbone interact. energy: 1.225 local terms energy: -263.085870 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: -203.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -992.929982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.929982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.806577 (E_RNA) where: Base-Base interactions energy: -548.750 where: short stacking energy: -218.920 Base-Backbone interact. energy: -1.031 local terms energy: -257.026379 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -68.011 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: -186.123 (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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1012.706517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.706517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.248293 (E_RNA) where: Base-Base interactions energy: -567.444 where: short stacking energy: -232.371 Base-Backbone interact. energy: -0.737 local terms energy: -243.067006 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: -201.458 (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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -954.774343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.774343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.947534 (E_RNA) where: Base-Base interactions energy: -511.053 where: short stacking energy: -195.876 Base-Backbone interact. energy: -3.427 local terms energy: -245.467287 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: -194.827 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -919.382194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.382194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.579691 (E_RNA) where: Base-Base interactions energy: -517.343 where: short stacking energy: -199.895 Base-Backbone interact. energy: 7.792 local terms energy: -209.028210 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: -200.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1216.806188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.806188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.671190 (E_RNA) where: Base-Base interactions energy: -699.644 where: short stacking energy: -296.391 Base-Backbone interact. energy: 0.223 local terms energy: -312.250485 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -72.750 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: -205.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1206.966166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.966166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.166166 (E_RNA) where: Base-Base interactions energy: -704.228 where: short stacking energy: -274.548 Base-Backbone interact. energy: -1.112 local terms energy: -292.826574 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -73.950 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1187.902560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.902560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.705241 (E_RNA) where: Base-Base interactions energy: -676.876 where: short stacking energy: -281.305 Base-Backbone interact. energy: -1.464 local terms energy: -306.365267 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: -203.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1130.765458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.765458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.965458 (E_RNA) where: Base-Base interactions energy: -633.134 where: short stacking energy: -260.014 Base-Backbone interact. energy: 0.580 local terms energy: -289.411274 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1113.686192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.686192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.685659 (E_RNA) where: Base-Base interactions energy: -626.680 where: short stacking energy: -256.675 Base-Backbone interact. energy: -2.446 local terms energy: -288.559627 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -67.138 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: -196.001 (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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1035.017073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.017073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.091474 (E_RNA) where: Base-Base interactions energy: -568.539 where: short stacking energy: -234.605 Base-Backbone interact. energy: -0.265 local terms energy: -261.287032 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: -204.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1002.932803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.932803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.422548 (E_RNA) where: Base-Base interactions energy: -564.016 where: short stacking energy: -231.991 Base-Backbone interact. energy: -0.863 local terms energy: -244.543442 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: -193.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1017.977234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.977234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.115454 (E_RNA) where: Base-Base interactions energy: -576.800 where: short stacking energy: -226.649 Base-Backbone interact. energy: -1.640 local terms energy: -242.675839 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: -196.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -946.313005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.313005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.025092 (E_RNA) where: Base-Base interactions energy: -505.093 where: short stacking energy: -192.630 Base-Backbone interact. energy: -1.429 local terms energy: -245.502632 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: -194.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -946.994058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.994058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.755938 (E_RNA) where: Base-Base interactions energy: -519.661 where: short stacking energy: -184.871 Base-Backbone interact. energy: 0.483 local terms energy: -239.577573 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: -188.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1180.477797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.477797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.677797 (E_RNA) where: Base-Base interactions energy: -684.819 where: short stacking energy: -270.963 Base-Backbone interact. energy: -2.477 local terms energy: -284.380968 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1213.808590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.808590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.451430 (E_RNA) where: Base-Base interactions energy: -691.360 where: short stacking energy: -291.326 Base-Backbone interact. energy: -1.194 local terms energy: -317.897706 where: bonds (distance) C4'-P energy: -64.212 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -84.010 Dist. restrs. and SS energy: -203.357 (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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1148.044978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.044978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.096314 (E_RNA) where: Base-Base interactions energy: -651.220 where: short stacking energy: -256.409 Base-Backbone interact. energy: -0.606 local terms energy: -293.270496 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: -202.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1148.049343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.049343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.751264 (E_RNA) where: Base-Base interactions energy: -636.335 where: short stacking energy: -268.249 Base-Backbone interact. energy: -2.642 local terms energy: -305.774200 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -77.300 Dist. restrs. and SS energy: -203.298 (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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1119.254300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.254300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.993269 (E_RNA) where: Base-Base interactions energy: -640.390 where: short stacking energy: -269.797 Base-Backbone interact. energy: -2.918 local terms energy: -272.685689 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: -203.261 (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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1025.104081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.104081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.304081 (E_RNA) where: Base-Base interactions energy: -578.603 where: short stacking energy: -227.251 Base-Backbone interact. energy: -0.692 local terms energy: -237.009160 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -990.557065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.557065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.693163 (E_RNA) where: Base-Base interactions energy: -529.477 where: short stacking energy: -221.564 Base-Backbone interact. energy: -0.821 local terms energy: -259.394384 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: -200.864 (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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1026.310792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.310792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.682835 (E_RNA) where: Base-Base interactions energy: -557.842 where: short stacking energy: -213.761 Base-Backbone interact. energy: -0.376 local terms energy: -269.464471 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: -198.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -923.423626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.423626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.561839 (E_RNA) where: Base-Base interactions energy: -515.162 where: short stacking energy: -196.232 Base-Backbone interact. energy: 1.483 local terms energy: -215.882757 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: -193.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -937.400063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.400063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.335869 (E_RNA) where: Base-Base interactions energy: -510.960 where: short stacking energy: -201.373 Base-Backbone interact. energy: -0.963 local terms energy: -233.413298 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: -192.064 (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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1238.210120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.210120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.234719 (E_RNA) where: Base-Base interactions energy: -727.474 where: short stacking energy: -286.613 Base-Backbone interact. energy: -0.469 local terms energy: -303.291647 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -50.417 tors. eta vs tors. theta energy: -77.426 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1181.448789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.448789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.896872 (E_RNA) where: Base-Base interactions energy: -691.855 where: short stacking energy: -284.101 Base-Backbone interact. energy: -0.794 local terms energy: -287.247638 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -67.872 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: -201.552 (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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1155.920280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.920280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.725745 (E_RNA) where: Base-Base interactions energy: -663.907 where: short stacking energy: -274.826 Base-Backbone interact. energy: 0.175 local terms energy: -288.994148 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: -203.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1160.627464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.627464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.872760 (E_RNA) where: Base-Base interactions energy: -658.918 where: short stacking energy: -285.958 Base-Backbone interact. energy: -2.519 local terms energy: -294.435018 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: -204.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1102.618005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.618005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.104298 (E_RNA) where: Base-Base interactions energy: -643.129 where: short stacking energy: -243.803 Base-Backbone interact. energy: -1.144 local terms energy: -256.831437 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: -201.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1047.919596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.919596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.849852 (E_RNA) where: Base-Base interactions energy: -591.656 where: short stacking energy: -223.302 Base-Backbone interact. energy: -1.830 local terms energy: -249.362929 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: -205.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1065.625830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.625830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.305344 (E_RNA) where: Base-Base interactions energy: -596.348 where: short stacking energy: -245.696 Base-Backbone interact. energy: -1.289 local terms energy: -264.668864 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: -203.320 (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: 22 Temperature: 1.250000 Total energy: -979.683914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.683914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.421361 (E_RNA) where: Base-Base interactions energy: -522.776 where: short stacking energy: -195.902 Base-Backbone interact. energy: -1.810 local terms energy: -261.835295 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: -193.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -952.493912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.493912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.096457 (E_RNA) where: Base-Base interactions energy: -539.757 where: short stacking energy: -226.027 Base-Backbone interact. energy: -1.459 local terms energy: -220.880511 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: -190.397 (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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -938.579480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.579480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.832390 (E_RNA) where: Base-Base interactions energy: -529.274 where: short stacking energy: -201.131 Base-Backbone interact. energy: -1.075 local terms energy: -208.483104 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: -199.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1245.118941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.118941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.125175 (E_RNA) where: Base-Base interactions energy: -725.589 where: short stacking energy: -300.993 Base-Backbone interact. energy: -1.350 local terms energy: -311.185931 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1180.586708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.586708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.676757 (E_RNA) where: Base-Base interactions energy: -661.960 where: short stacking energy: -265.957 Base-Backbone interact. energy: -1.912 local terms energy: -309.804857 where: bonds (distance) C4'-P energy: -64.208 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: -206.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1158.303721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.303721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.812766 (E_RNA) where: Base-Base interactions energy: -639.837 where: short stacking energy: -254.816 Base-Backbone interact. energy: -0.385 local terms energy: -316.591437 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -71.282 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: -201.491 (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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1161.108861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.108861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.939688 (E_RNA) where: Base-Base interactions energy: -668.948 where: short stacking energy: -281.351 Base-Backbone interact. energy: -1.120 local terms energy: -285.872121 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -65.518 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: -205.169 (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: 23 Temperature: 1.100000 Total energy: -1127.105535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.105535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.113452 (E_RNA) where: Base-Base interactions energy: -646.732 where: short stacking energy: -250.428 Base-Backbone interact. energy: -2.018 local terms energy: -277.363528 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -66.492 Dist. restrs. and SS energy: -200.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1080.156967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.156967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.874704 (E_RNA) where: Base-Base interactions energy: -592.968 where: short stacking energy: -251.606 Base-Backbone interact. energy: -0.448 local terms energy: -287.458811 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -77.340 Dist. restrs. and SS energy: -199.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1030.556808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.556808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.466748 (E_RNA) where: Base-Base interactions energy: -588.872 where: short stacking energy: -224.337 Base-Backbone interact. energy: 6.386 local terms energy: -242.979810 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: -205.090 (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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -977.457738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.457738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.746271 (E_RNA) where: Base-Base interactions energy: -531.295 where: short stacking energy: -213.539 Base-Backbone interact. energy: -1.825 local terms energy: -258.625889 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -64.403 Dist. restrs. and SS energy: -185.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -964.811249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.811249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.690792 (E_RNA) where: Base-Base interactions energy: -532.976 where: short stacking energy: -210.013 Base-Backbone interact. energy: -0.323 local terms energy: -242.391506 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: -189.120 (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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -951.224292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.224292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.302266 (E_RNA) where: Base-Base interactions energy: -527.017 where: short stacking energy: -220.553 Base-Backbone interact. energy: 8.948 local terms energy: -241.232731 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: -191.922 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1236.489501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.489501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.522718 (E_RNA) where: Base-Base interactions energy: -728.789 where: short stacking energy: -291.786 Base-Backbone interact. energy: 1.239 local terms energy: -301.972352 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -74.081 Dist. restrs. and SS energy: -206.967 (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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1196.680552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.680552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.553597 (E_RNA) where: Base-Base interactions energy: -674.361 where: short stacking energy: -282.911 Base-Backbone interact. energy: -1.459 local terms energy: -315.733477 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -71.788 Dist. restrs. and SS energy: -205.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1178.147631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.147631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.347631 (E_RNA) where: Base-Base interactions energy: -688.834 where: short stacking energy: -272.542 Base-Backbone interact. energy: -1.201 local terms energy: -279.311948 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1137.808935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.808935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.495023 (E_RNA) where: Base-Base interactions energy: -657.466 where: short stacking energy: -267.210 Base-Backbone interact. energy: -2.289 local terms energy: -274.739589 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -74.922 Dist. restrs. and SS energy: -203.314 (S_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: 24 Temperature: 1.100000 Total energy: -1105.694776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.694776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.543294 (E_RNA) where: Base-Base interactions energy: -620.678 where: short stacking energy: -254.789 Base-Backbone interact. energy: -0.786 local terms energy: -285.079604 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: -199.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1089.643052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.643052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.510927 (E_RNA) where: Base-Base interactions energy: -597.070 where: short stacking energy: -243.108 Base-Backbone interact. energy: -0.692 local terms energy: -288.749269 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: -203.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1054.074371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.074371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.119518 (E_RNA) where: Base-Base interactions energy: -594.408 where: short stacking energy: -240.350 Base-Backbone interact. energy: 0.019 local terms energy: -252.729702 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: -206.955 (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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -971.011488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.011488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.237749 (E_RNA) where: Base-Base interactions energy: -524.526 where: short stacking energy: -202.009 Base-Backbone interact. energy: 1.399 local terms energy: -251.110766 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: -196.774 (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: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -971.268741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.268741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.784305 (E_RNA) where: Base-Base interactions energy: -530.635 where: short stacking energy: -211.721 Base-Backbone interact. energy: -0.554 local terms energy: -240.595662 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: -199.484 (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: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -960.762588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.762588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.527127 (E_RNA) where: Base-Base interactions energy: -532.160 where: short stacking energy: -210.023 Base-Backbone interact. energy: -1.995 local terms energy: -225.372473 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: -201.235 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1234.863615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.863615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.335765 (E_RNA) where: Base-Base interactions energy: -718.007 where: short stacking energy: -289.679 Base-Backbone interact. energy: 0.372 local terms energy: -315.700600 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -82.475 Dist. restrs. and SS energy: -201.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1221.065498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.065498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.730710 (E_RNA) where: Base-Base interactions energy: -692.311 where: short stacking energy: -294.016 Base-Backbone interact. energy: -1.949 local terms energy: -323.469898 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -91.954 Dist. restrs. and SS energy: -203.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1165.973687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.973687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.643742 (E_RNA) where: Base-Base interactions energy: -681.692 where: short stacking energy: -274.965 Base-Backbone interact. energy: -0.987 local terms energy: -279.965089 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1125.273400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.273400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.974826 (E_RNA) where: Base-Base interactions energy: -634.201 where: short stacking energy: -256.130 Base-Backbone interact. energy: 1.431 local terms energy: -289.205076 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -68.842 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -72.878 Dist. restrs. and SS energy: -203.299 (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: 25 Temperature: 1.100000 Total energy: -1107.412530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.412530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.272691 (E_RNA) where: Base-Base interactions energy: -643.429 where: short stacking energy: -260.953 Base-Backbone interact. energy: -1.819 local terms energy: -257.024129 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: -205.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1084.973853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.973853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.982732 (E_RNA) where: Base-Base interactions energy: -612.285 where: short stacking energy: -239.051 Base-Backbone interact. energy: -1.418 local terms energy: -264.278968 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1066.826004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.826004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.491253 (E_RNA) where: Base-Base interactions energy: -593.392 where: short stacking energy: -240.898 Base-Backbone interact. energy: 0.512 local terms energy: -270.611299 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -72.778 Dist. restrs. and SS energy: -203.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -980.455301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.455301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.254862 (E_RNA) where: Base-Base interactions energy: -532.062 where: short stacking energy: -203.701 Base-Backbone interact. energy: -2.085 local terms energy: -243.108169 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: -203.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -929.691893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.691893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.312637 (E_RNA) where: Base-Base interactions energy: -507.352 where: short stacking energy: -190.655 Base-Backbone interact. energy: -2.524 local terms energy: -222.436593 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: -197.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -964.639465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.885171 (E_RNA) where: Base-Base interactions energy: -533.434 where: short stacking energy: -210.412 Base-Backbone interact. energy: 0.386 local terms energy: -233.837835 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: -197.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1221.813059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.813059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.013059 (E_RNA) where: Base-Base interactions energy: -690.931 where: short stacking energy: -293.122 Base-Backbone interact. energy: -1.667 local terms energy: -320.415392 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -85.365 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1228.810015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.810015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.010015 (E_RNA) where: Base-Base interactions energy: -715.979 where: short stacking energy: -289.545 Base-Backbone interact. energy: -1.157 local terms energy: -302.873700 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -85.286 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1167.562244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.562244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.762244 (E_RNA) where: Base-Base interactions energy: -676.960 where: short stacking energy: -268.923 Base-Backbone interact. energy: -0.992 local terms energy: -280.809599 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -67.722 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1148.785065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.785065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.119633 (E_RNA) where: Base-Base interactions energy: -660.047 where: short stacking energy: -269.763 Base-Backbone interact. energy: -1.039 local terms energy: -288.033555 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: -199.665 (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: 26 Temperature: 1.100000 Total energy: -1152.101649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.101649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.990013 (E_RNA) where: Base-Base interactions energy: -667.406 where: short stacking energy: -269.815 Base-Backbone interact. energy: -0.251 local terms energy: -279.333029 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -71.822 Dist. restrs. and SS energy: -205.112 (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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1063.636407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.636407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.638107 (E_RNA) where: Base-Base interactions energy: -591.290 where: short stacking energy: -226.211 Base-Backbone interact. energy: -0.323 local terms energy: -265.024627 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1075.162179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.162179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.165118 (E_RNA) where: Base-Base interactions energy: -593.544 where: short stacking energy: -253.374 Base-Backbone interact. energy: 0.391 local terms energy: -275.011798 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1030.994718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.994718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.500492 (E_RNA) where: Base-Base interactions energy: -579.645 where: short stacking energy: -222.402 Base-Backbone interact. energy: -1.350 local terms energy: -248.505197 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: -201.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -978.943020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.943020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.489121 (E_RNA) where: Base-Base interactions energy: -547.236 where: short stacking energy: -226.272 Base-Backbone interact. energy: -3.092 local terms energy: -227.160416 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: -201.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -950.194793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.194793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.848114 (E_RNA) where: Base-Base interactions energy: -510.533 where: short stacking energy: -199.933 Base-Backbone interact. energy: 0.411 local terms energy: -244.726707 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: -195.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1248.334719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.334719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.335108 (E_RNA) where: Base-Base interactions energy: -724.653 where: short stacking energy: -299.194 Base-Backbone interact. energy: 1.730 local terms energy: -318.412635 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -84.201 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1239.936935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.936935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.136935 (E_RNA) where: Base-Base interactions energy: -723.761 where: short stacking energy: -276.781 Base-Backbone interact. energy: -1.273 local terms energy: -306.102963 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -83.058 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1153.832844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.832844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.032844 (E_RNA) where: Base-Base interactions energy: -649.240 where: short stacking energy: -260.762 Base-Backbone interact. energy: -0.796 local terms energy: -294.996984 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -71.044 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1147.605660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.605660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.428495 (E_RNA) where: Base-Base interactions energy: -659.389 where: short stacking energy: -279.944 Base-Backbone interact. energy: -0.164 local terms energy: -282.875600 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -73.083 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1142.255082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.255082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.274906 (E_RNA) where: Base-Base interactions energy: -637.041 where: short stacking energy: -251.250 Base-Backbone interact. energy: -2.181 local terms energy: -296.053611 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1127.617290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.617290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.454536 (E_RNA) where: Base-Base interactions energy: -644.290 where: short stacking energy: -251.094 Base-Backbone interact. energy: -1.565 local terms energy: -276.599665 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: -205.163 (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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1050.058879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.058879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.561645 (E_RNA) where: Base-Base interactions energy: -598.651 where: short stacking energy: -248.442 Base-Backbone interact. energy: 2.120 local terms energy: -252.031151 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: -201.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1018.394945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.394945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.894372 (E_RNA) where: Base-Base interactions energy: -552.651 where: short stacking energy: -220.213 Base-Backbone interact. energy: 3.324 local terms energy: -276.568064 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -65.864 Dist. restrs. and SS energy: -192.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1024.849633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.849633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.668896 (E_RNA) where: Base-Base interactions energy: -565.848 where: short stacking energy: -228.039 Base-Backbone interact. energy: 0.971 local terms energy: -254.791627 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: -205.181 (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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -973.586392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.586392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.392042 (E_RNA) where: Base-Base interactions energy: -550.448 where: short stacking energy: -232.989 Base-Backbone interact. energy: 2.677 local terms energy: -231.621145 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: -194.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1268.793607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.793607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.993607 (E_RNA) where: Base-Base interactions energy: -741.023 where: short stacking energy: -297.305 Base-Backbone interact. energy: -1.358 local terms energy: -317.612838 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -89.678 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1228.268134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.268134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.070207 (E_RNA) where: Base-Base interactions energy: -734.406 where: short stacking energy: -301.728 Base-Backbone interact. energy: -1.015 local terms energy: -287.649348 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -74.668 Dist. restrs. and SS energy: -205.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1165.255106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.255106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.405932 (E_RNA) where: Base-Base interactions energy: -637.804 where: short stacking energy: -259.161 Base-Backbone interact. energy: -1.970 local terms energy: -322.632390 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -74.277 Dist. restrs. and SS energy: -202.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1134.795904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.795904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.995904 (E_RNA) where: Base-Base interactions energy: -648.542 where: short stacking energy: -251.528 Base-Backbone interact. energy: -0.504 local terms energy: -276.949005 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -71.892 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1141.053442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.053442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.057667 (E_RNA) where: Base-Base interactions energy: -643.246 where: short stacking energy: -269.171 Base-Backbone interact. energy: -0.897 local terms energy: -289.914482 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -79.020 Dist. restrs. and SS energy: -206.996 (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: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1130.343613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.343613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.079027 (E_RNA) where: Base-Base interactions energy: -642.769 where: short stacking energy: -249.303 Base-Backbone interact. energy: 0.192 local terms energy: -284.502587 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: -203.265 (S_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: -1034.056907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.056907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.952624 (E_RNA) where: Base-Base interactions energy: -558.695 where: short stacking energy: -216.333 Base-Backbone interact. energy: -1.820 local terms energy: -268.438362 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: -205.104 (S_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: 28 Temperature: 1.250000 Total energy: -1029.812471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.812471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.456763 (E_RNA) where: Base-Base interactions energy: -583.163 where: short stacking energy: -228.396 Base-Backbone interact. energy: -2.519 local terms energy: -242.774264 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: -201.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1022.894129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.894129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.433708 (E_RNA) where: Base-Base interactions energy: -573.642 where: short stacking energy: -227.844 Base-Backbone interact. energy: -1.477 local terms energy: -246.314858 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: -201.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -953.701114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.701114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.627023 (E_RNA) where: Base-Base interactions energy: -534.849 where: short stacking energy: -209.018 Base-Backbone interact. energy: -0.725 local terms energy: -228.053229 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: -190.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1262.362298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.362298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.219220 (E_RNA) where: Base-Base interactions energy: -733.996 where: short stacking energy: -297.482 Base-Backbone interact. energy: -2.319 local terms energy: -320.903891 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -88.111 Dist. restrs. and SS energy: -205.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1192.012188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.012188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.970928 (E_RNA) where: Base-Base interactions energy: -679.147 where: short stacking energy: -277.842 Base-Backbone interact. energy: -1.891 local terms energy: -305.933040 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -69.099 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: -205.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1207.551290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.551290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.577463 (E_RNA) where: Base-Base interactions energy: -719.486 where: short stacking energy: -281.076 Base-Backbone interact. energy: -1.268 local terms energy: -279.823599 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: -206.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1165.683865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.683865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.883865 (E_RNA) where: Base-Base interactions energy: -644.982 where: short stacking energy: -268.453 Base-Backbone interact. energy: -0.376 local terms energy: -311.526047 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -77.606 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1086.159928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.159928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.013263 (E_RNA) where: Base-Base interactions energy: -610.086 where: short stacking energy: -251.240 Base-Backbone interact. energy: -1.020 local terms energy: -269.906800 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: -205.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1071.134168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.134168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.141147 (E_RNA) where: Base-Base interactions energy: -611.744 where: short stacking energy: -241.429 Base-Backbone interact. energy: 0.139 local terms energy: -252.535782 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1016.195746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.195746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.011285 (E_RNA) where: Base-Base interactions energy: -568.102 where: short stacking energy: -226.165 Base-Backbone interact. energy: -0.490 local terms energy: -242.419556 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: -205.184 (S_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: 29 Temperature: 1.250000 Total energy: -1073.481921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.481921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.841860 (E_RNA) where: Base-Base interactions energy: -615.420 where: short stacking energy: -240.760 Base-Backbone interact. energy: -2.188 local terms energy: -256.234111 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: -199.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1016.336769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.336769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.816672 (E_RNA) where: Base-Base interactions energy: -569.684 where: short stacking energy: -216.035 Base-Backbone interact. energy: -0.446 local terms energy: -244.686584 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: -201.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -951.541593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.541593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.949909 (E_RNA) where: Base-Base interactions energy: -513.274 where: short stacking energy: -209.895 Base-Backbone interact. energy: -0.542 local terms energy: -245.134301 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: -192.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1250.863628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.863628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.063628 (E_RNA) where: Base-Base interactions energy: -725.764 where: short stacking energy: -299.634 Base-Backbone interact. energy: -1.694 local terms energy: -314.605952 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -69.122 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -80.989 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1209.413812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.413812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.613082 (E_RNA) where: Base-Base interactions energy: -682.756 where: short stacking energy: -299.008 Base-Backbone interact. energy: -0.332 local terms energy: -325.524539 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -73.117 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -93.013 Dist. restrs. and SS energy: -200.801 (S_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: 30 Temperature: 1.000000 Total energy: -1218.600525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.600525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.603375 (E_RNA) where: Base-Base interactions energy: -699.190 where: short stacking energy: -277.534 Base-Backbone interact. energy: -0.398 local terms energy: -312.015376 where: bonds (distance) C4'-P energy: -66.763 bonds (distance) P-C4' energy: -66.255 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: -206.997 (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: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1156.961407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.961407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.394628 (E_RNA) where: Base-Base interactions energy: -661.112 where: short stacking energy: -272.883 Base-Backbone interact. energy: -1.962 local terms energy: -294.320275 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -79.874 Dist. restrs. and SS energy: -199.567 (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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1100.300955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.300955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.826191 (E_RNA) where: Base-Base interactions energy: -615.616 where: short stacking energy: -252.114 Base-Backbone interact. energy: -0.153 local terms energy: -283.056950 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -69.783 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: -201.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1068.970675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.970675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.470198 (E_RNA) where: Base-Base interactions energy: -590.263 where: short stacking energy: -244.785 Base-Backbone interact. energy: -0.911 local terms energy: -276.296509 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -61.522 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: -201.500 (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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1070.722394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.722394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.922394 (E_RNA) where: Base-Base interactions energy: -585.833 where: short stacking energy: -234.830 Base-Backbone interact. energy: -0.515 local terms energy: -275.574463 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -72.871 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1027.227984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.227984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.064015 (E_RNA) where: Base-Base interactions energy: -564.178 where: short stacking energy: -210.910 Base-Backbone interact. energy: -3.630 local terms energy: -254.255444 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1021.883663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.883663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.715559 (E_RNA) where: Base-Base interactions energy: -558.158 where: short stacking energy: -218.337 Base-Backbone interact. energy: 1.618 local terms energy: -260.174914 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: -205.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -932.150641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.150641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.338702 (E_RNA) where: Base-Base interactions energy: -506.448 where: short stacking energy: -202.874 Base-Backbone interact. energy: 2.344 local terms energy: -235.235020 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: -192.812 (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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1275.296900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.296900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.496900 (E_RNA) where: Base-Base interactions energy: -751.301 where: short stacking energy: -282.377 Base-Backbone interact. energy: -1.144 local terms energy: -314.052240 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -83.144 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1235.996368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.996368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.196368 (E_RNA) where: Base-Base interactions energy: -733.760 where: short stacking energy: -297.391 Base-Backbone interact. energy: 3.293 local terms energy: -296.729370 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1176.968260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.968260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.973589 (E_RNA) where: Base-Base interactions energy: -673.649 where: short stacking energy: -268.812 Base-Backbone interact. energy: -0.155 local terms energy: -296.169512 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -67.092 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: -206.995 (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: 31 Temperature: 1.050000 Total energy: -1131.479081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.479081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.291215 (E_RNA) where: Base-Base interactions energy: -631.823 where: short stacking energy: -247.597 Base-Backbone interact. energy: -0.381 local terms energy: -296.087467 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: -203.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1146.521878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.521878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.410923 (E_RNA) where: Base-Base interactions energy: -648.118 where: short stacking energy: -274.821 Base-Backbone interact. energy: -0.906 local terms energy: -296.387367 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -69.098 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: -201.111 (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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1072.099910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.099910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.454575 (E_RNA) where: Base-Base interactions energy: -602.367 where: short stacking energy: -251.124 Base-Backbone interact. energy: -1.596 local terms energy: -268.491179 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: -199.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1086.013796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.013796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.885454 (E_RNA) where: Base-Base interactions energy: -604.709 where: short stacking energy: -233.672 Base-Backbone interact. energy: -0.572 local terms energy: -275.603904 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -70.951 Dist. restrs. and SS energy: -205.128 (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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1033.427644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.427644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.273149 (E_RNA) where: Base-Base interactions energy: -576.435 where: short stacking energy: -236.551 Base-Backbone interact. energy: 0.521 local terms energy: -252.359468 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: -205.154 (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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -988.195072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.195072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.017480 (E_RNA) where: Base-Base interactions energy: -532.689 where: short stacking energy: -210.191 Base-Backbone interact. energy: 0.027 local terms energy: -252.355525 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: -203.178 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -979.918513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.918513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.350318 (E_RNA) where: Base-Base interactions energy: -548.813 where: short stacking energy: -226.802 Base-Backbone interact. energy: 3.208 local terms energy: -237.745777 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: -196.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1266.733860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.733860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.740870 (E_RNA) where: Base-Base interactions energy: -747.672 where: short stacking energy: -289.325 Base-Backbone interact. energy: -0.749 local terms energy: -311.319900 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1216.121038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.121038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.124676 (E_RNA) where: Base-Base interactions energy: -708.075 where: short stacking energy: -284.423 Base-Backbone interact. energy: -0.579 local terms energy: -300.470870 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1170.776027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.776027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.452949 (E_RNA) where: Base-Base interactions energy: -668.334 where: short stacking energy: -299.978 Base-Backbone interact. energy: -1.377 local terms energy: -301.741534 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -67.980 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -83.925 Dist. restrs. and SS energy: -199.323 (S_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: 32 Temperature: 1.050000 Total energy: -1127.118869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.118869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.108253 (E_RNA) where: Base-Base interactions energy: -630.788 where: short stacking energy: -258.308 Base-Backbone interact. energy: -0.234 local terms energy: -293.085985 where: bonds (distance) C4'-P energy: -59.104 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -73.176 Dist. restrs. and SS energy: -203.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1116.087788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.087788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.995122 (E_RNA) where: Base-Base interactions energy: -613.532 where: short stacking energy: -255.484 Base-Backbone interact. energy: -1.334 local terms energy: -296.129872 where: bonds (distance) C4'-P energy: -65.496 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -67.790 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: -205.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1118.141309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.141309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.143174 (E_RNA) where: Base-Base interactions energy: -616.981 where: short stacking energy: -252.867 Base-Backbone interact. energy: -1.697 local terms energy: -292.465900 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -73.335 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1102.550996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.550996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.592849 (E_RNA) where: Base-Base interactions energy: -630.885 where: short stacking energy: -260.298 Base-Backbone interact. energy: -0.256 local terms energy: -264.452264 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -78.885 Dist. restrs. and SS energy: -206.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1066.297827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.297827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.149979 (E_RNA) where: Base-Base interactions energy: -610.960 where: short stacking energy: -240.437 Base-Backbone interact. energy: -0.751 local terms energy: -249.438486 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1013.829702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.829702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.518987 (E_RNA) where: Base-Base interactions energy: -557.894 where: short stacking energy: -228.574 Base-Backbone interact. energy: -0.374 local terms energy: -252.250958 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: -203.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -970.032933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.032933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.324592 (E_RNA) where: Base-Base interactions energy: -541.026 where: short stacking energy: -203.353 Base-Backbone interact. energy: -0.883 local terms energy: -240.415282 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -187.708 (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: 33 Temperature: 0.900000 Total energy: -1266.053943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.053943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.063302 (E_RNA) where: Base-Base interactions energy: -724.129 where: short stacking energy: -300.856 Base-Backbone interact. energy: -2.495 local terms energy: -332.439349 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -90.093 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1212.807837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.807837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.007837 (E_RNA) where: Base-Base interactions energy: -718.282 where: short stacking energy: -293.119 Base-Backbone interact. energy: -0.516 local terms energy: -285.210170 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -77.086 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1168.052390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.052390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.661999 (E_RNA) where: Base-Base interactions energy: -658.658 where: short stacking energy: -265.485 Base-Backbone interact. energy: -2.114 local terms energy: -305.889688 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -64.467 flat angles C4'-P-C4' energy: -63.662 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -79.404 Dist. restrs. and SS energy: -201.390 (S_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: 33 Temperature: 1.050000 Total energy: -1141.949938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.949938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.991373 (E_RNA) where: Base-Base interactions energy: -630.186 where: short stacking energy: -271.385 Base-Backbone interact. energy: -1.082 local terms energy: -303.723590 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -79.160 Dist. restrs. and SS energy: -206.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1105.590413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.590413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.790413 (E_RNA) where: Base-Base interactions energy: -641.995 where: short stacking energy: -249.278 Base-Backbone interact. energy: -0.879 local terms energy: -253.916753 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1132.721306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.721306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.574429 (E_RNA) where: Base-Base interactions energy: -629.166 where: short stacking energy: -266.783 Base-Backbone interact. energy: -0.119 local terms energy: -298.289701 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -76.862 Dist. restrs. and SS energy: -205.147 (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: 33 Temperature: 1.200000 Total energy: -1100.440320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.440320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.470287 (E_RNA) where: Base-Base interactions energy: -628.879 where: short stacking energy: -257.852 Base-Backbone interact. energy: -0.468 local terms energy: -264.123893 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -70.123 Dist. restrs. and SS energy: -206.970 (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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1031.272968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.272968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.199188 (E_RNA) where: Base-Base interactions energy: -578.467 where: short stacking energy: -230.295 Base-Backbone interact. energy: -0.413 local terms energy: -247.319576 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: -205.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -987.580813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.580813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.257129 (E_RNA) where: Base-Base interactions energy: -540.644 where: short stacking energy: -203.057 Base-Backbone interact. energy: -0.871 local terms energy: -248.742503 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: -197.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -996.350777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.350777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.189023 (E_RNA) where: Base-Base interactions energy: -548.294 where: short stacking energy: -234.203 Base-Backbone interact. energy: -0.343 local terms energy: -242.551685 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: -205.162 (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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1257.467324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.467324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.910033 (E_RNA) where: Base-Base interactions energy: -741.048 where: short stacking energy: -290.708 Base-Backbone interact. energy: -0.774 local terms energy: -314.087508 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -64.786 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -79.136 Dist. restrs. and SS energy: -201.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1200.797040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.797040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.611460 (E_RNA) where: Base-Base interactions energy: -705.262 where: short stacking energy: -282.106 Base-Backbone interact. energy: -1.415 local terms energy: -288.934418 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: -205.186 (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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1166.263345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.263345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.263727 (E_RNA) where: Base-Base interactions energy: -665.876 where: short stacking energy: -261.239 Base-Backbone interact. energy: 0.138 local terms energy: -295.526298 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: -205.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1143.867291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.867291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.335756 (E_RNA) where: Base-Base interactions energy: -640.887 where: short stacking energy: -259.970 Base-Backbone interact. energy: 1.079 local terms energy: -306.527573 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -69.946 Dist. restrs. and SS energy: -197.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1157.227352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.227352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.045910 (E_RNA) where: Base-Base interactions energy: -648.678 where: short stacking energy: -277.653 Base-Backbone interact. energy: -1.442 local terms energy: -301.925533 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -83.681 Dist. restrs. and SS energy: -205.181 (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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1112.659080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.659080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.955936 (E_RNA) where: Base-Base interactions energy: -630.365 where: short stacking energy: -252.865 Base-Backbone interact. energy: -0.629 local terms energy: -283.961790 where: bonds (distance) C4'-P energy: -61.451 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: -197.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1101.392092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.392092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.592092 (E_RNA) where: Base-Base interactions energy: -601.382 where: short stacking energy: -245.550 Base-Backbone interact. energy: -0.917 local terms energy: -290.292945 where: bonds (distance) C4'-P energy: -62.379 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1025.738479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.738479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.205565 (E_RNA) where: Base-Base interactions energy: -572.594 where: short stacking energy: -235.951 Base-Backbone interact. energy: -1.050 local terms energy: -250.561841 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: -201.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1001.937162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.937162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.629807 (E_RNA) where: Base-Base interactions energy: -555.202 where: short stacking energy: -204.525 Base-Backbone interact. energy: -0.385 local terms energy: -243.042669 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: -203.307 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -975.437740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.437740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.086423 (E_RNA) where: Base-Base interactions energy: -530.722 where: short stacking energy: -213.282 Base-Backbone interact. energy: 0.462 local terms energy: -247.826203 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: -197.351 (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: 35 Temperature: 0.900000 Total energy: -1253.989948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.989948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.812957 (E_RNA) where: Base-Base interactions energy: -729.712 where: short stacking energy: -294.233 Base-Backbone interact. energy: -2.372 local terms energy: -316.728848 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -67.942 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -81.832 Dist. restrs. and SS energy: -205.177 (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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1216.925970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.925970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.937691 (E_RNA) where: Base-Base interactions energy: -712.492 where: short stacking energy: -292.536 Base-Backbone interact. energy: -1.489 local terms energy: -295.956096 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: -206.988 (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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1155.824905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.824905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.260257 (E_RNA) where: Base-Base interactions energy: -653.722 where: short stacking energy: -271.643 Base-Backbone interact. energy: 1.274 local terms energy: -301.812600 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: -201.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1175.419013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.419013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.084141 (E_RNA) where: Base-Base interactions energy: -663.551 where: short stacking energy: -286.377 Base-Backbone interact. energy: -2.446 local terms energy: -306.086576 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -83.945 Dist. restrs. and SS energy: -203.335 (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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1126.374041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.374041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.769059 (E_RNA) where: Base-Base interactions energy: -652.915 where: short stacking energy: -260.848 Base-Backbone interact. energy: 0.444 local terms energy: -274.298147 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: -199.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1116.803467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.803467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.554958 (E_RNA) where: Base-Base interactions energy: -643.379 where: short stacking energy: -250.237 Base-Backbone interact. energy: -1.519 local terms energy: -268.657624 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -74.954 Dist. restrs. and SS energy: -203.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1060.144510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.144510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.975806 (E_RNA) where: Base-Base interactions energy: -613.785 where: short stacking energy: -258.875 Base-Backbone interact. energy: 0.196 local terms energy: -253.387235 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: -193.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1031.281836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.281836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.951628 (E_RNA) where: Base-Base interactions energy: -581.306 where: short stacking energy: -224.950 Base-Backbone interact. energy: -0.283 local terms energy: -246.362212 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1039.354707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.354707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.382343 (E_RNA) where: Base-Base interactions energy: -562.122 where: short stacking energy: -230.255 Base-Backbone interact. energy: -3.124 local terms energy: -267.136400 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: -206.972 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -973.313228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.313228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.486700 (E_RNA) where: Base-Base interactions energy: -546.066 where: short stacking energy: -215.338 Base-Backbone interact. energy: 3.877 local terms energy: -240.298414 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: -190.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1249.748862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.748862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.948862 (E_RNA) where: Base-Base interactions energy: -731.096 where: short stacking energy: -308.200 Base-Backbone interact. energy: -1.348 local terms energy: -308.504762 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -84.408 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1233.396457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.396457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.596457 (E_RNA) where: Base-Base interactions energy: -718.101 where: short stacking energy: -281.518 Base-Backbone interact. energy: -1.138 local terms energy: -305.357924 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1178.222051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.222051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.422051 (E_RNA) where: Base-Base interactions energy: -664.124 where: short stacking energy: -279.768 Base-Backbone interact. energy: -1.777 local terms energy: -303.521567 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -67.065 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -80.250 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1127.187863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.187863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.999160 (E_RNA) where: Base-Base interactions energy: -641.317 where: short stacking energy: -272.373 Base-Backbone interact. energy: -1.503 local terms energy: -279.179523 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: -205.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1131.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.996907 (E_RNA) where: Base-Base interactions energy: -631.748 where: short stacking energy: -234.727 Base-Backbone interact. energy: -6.745 local terms energy: -287.504215 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -68.777 Dist. restrs. and SS energy: -205.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1125.853693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.853693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.703679 (E_RNA) where: Base-Base interactions energy: -642.681 where: short stacking energy: -253.810 Base-Backbone interact. energy: -0.215 local terms energy: -277.807124 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1046.546381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.546381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.916642 (E_RNA) where: Base-Base interactions energy: -608.712 where: short stacking energy: -230.732 Base-Backbone interact. energy: -0.518 local terms energy: -237.685850 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: -199.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1060.367746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.367746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.376974 (E_RNA) where: Base-Base interactions energy: -583.720 where: short stacking energy: -248.758 Base-Backbone interact. energy: -0.332 local terms energy: -269.324999 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1018.554876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.554876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.257401 (E_RNA) where: Base-Base interactions energy: -557.070 where: short stacking energy: -227.671 Base-Backbone interact. energy: -1.907 local terms energy: -256.280082 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: -203.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1012.369446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.369446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.676080 (E_RNA) where: Base-Base interactions energy: -576.248 where: short stacking energy: -237.039 Base-Backbone interact. energy: -0.305 local terms energy: -236.122879 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -65.472 Dist. restrs. and SS energy: -199.693 (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: 37 Temperature: 0.900000 Total energy: -1246.243212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.243212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.443212 (E_RNA) where: Base-Base interactions energy: -725.633 where: short stacking energy: -283.361 Base-Backbone interact. energy: -1.661 local terms energy: -310.148372 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -86.940 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1194.532095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.532095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.560484 (E_RNA) where: Base-Base interactions energy: -676.727 where: short stacking energy: -276.836 Base-Backbone interact. energy: -0.581 local terms energy: -310.252949 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: -206.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1205.040297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.040297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.855349 (E_RNA) where: Base-Base interactions energy: -707.213 where: short stacking energy: -275.643 Base-Backbone interact. energy: -2.222 local terms energy: -290.420953 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: -205.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1133.905458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.905458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.950456 (E_RNA) where: Base-Base interactions energy: -630.485 where: short stacking energy: -271.739 Base-Backbone interact. energy: -2.813 local terms energy: -293.652591 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -85.745 Dist. restrs. and SS energy: -206.955 (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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1136.021457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.021457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.809304 (E_RNA) where: Base-Base interactions energy: -648.297 where: short stacking energy: -262.050 Base-Backbone interact. energy: -1.413 local terms energy: -283.099707 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: -203.212 (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: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1124.184784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.184784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.384784 (E_RNA) where: Base-Base interactions energy: -640.980 where: short stacking energy: -262.833 Base-Backbone interact. energy: -0.183 local terms energy: -274.221661 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1066.543583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.543583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.765196 (E_RNA) where: Base-Base interactions energy: -616.370 where: short stacking energy: -236.648 Base-Backbone interact. energy: -2.190 local terms energy: -250.205249 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: -197.778 (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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1050.148338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.148338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.844114 (E_RNA) where: Base-Base interactions energy: -597.078 where: short stacking energy: -238.772 Base-Backbone interact. energy: -0.764 local terms energy: -249.002285 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: -203.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1015.074357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.074357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.837791 (E_RNA) where: Base-Base interactions energy: -579.135 where: short stacking energy: -226.718 Base-Backbone interact. energy: -0.423 local terms energy: -232.279218 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: -203.237 (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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1010.464544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.464544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.525219 (E_RNA) where: Base-Base interactions energy: -564.585 where: short stacking energy: -230.644 Base-Backbone interact. energy: 2.792 local terms energy: -252.732390 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: -195.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1257.111902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.111902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.311902 (E_RNA) where: Base-Base interactions energy: -737.425 where: short stacking energy: -292.724 Base-Backbone interact. energy: 1.597 local terms energy: -312.483800 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -84.974 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1194.892421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.892421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.908391 (E_RNA) where: Base-Base interactions energy: -679.243 where: short stacking energy: -297.524 Base-Backbone interact. energy: -0.537 local terms energy: -308.128049 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -90.272 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1186.765342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.765342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.965342 (E_RNA) where: Base-Base interactions energy: -688.303 where: short stacking energy: -260.501 Base-Backbone interact. energy: -0.428 local terms energy: -289.233531 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1120.535967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.535967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.400418 (E_RNA) where: Base-Base interactions energy: -631.530 where: short stacking energy: -252.659 Base-Backbone interact. energy: -1.802 local terms energy: -282.067647 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: -205.136 (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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1138.140061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.140061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.150452 (E_RNA) where: Base-Base interactions energy: -649.525 where: short stacking energy: -265.411 Base-Backbone interact. energy: 0.571 local terms energy: -282.195900 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -73.058 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1108.010254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.010254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.198729 (E_RNA) where: Base-Base interactions energy: -619.392 where: short stacking energy: -245.740 Base-Backbone interact. energy: 5.433 local terms energy: -287.240142 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: -206.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1074.952193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.952193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.532575 (E_RNA) where: Base-Base interactions energy: -593.619 where: short stacking energy: -236.037 Base-Backbone interact. energy: -1.038 local terms energy: -278.875642 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: -201.420 (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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1043.392505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.392505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.652797 (E_RNA) where: Base-Base interactions energy: -591.397 where: short stacking energy: -229.126 Base-Backbone interact. energy: -0.967 local terms energy: -253.288661 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: -197.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1076.763431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.763431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.573365 (E_RNA) where: Base-Base interactions energy: -611.717 where: short stacking energy: -247.688 Base-Backbone interact. energy: -0.755 local terms energy: -259.101363 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -73.371 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -983.013577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.013577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.953437 (E_RNA) where: Base-Base interactions energy: -549.634 where: short stacking energy: -210.023 Base-Backbone interact. energy: -2.861 local terms energy: -236.457986 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: -194.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1266.996211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.996211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.026926 (E_RNA) where: Base-Base interactions energy: -745.876 where: short stacking energy: -305.182 Base-Backbone interact. energy: -0.875 local terms energy: -313.275551 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -88.693 Dist. restrs. and SS energy: -206.969 (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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1175.784969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.784969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.808483 (E_RNA) where: Base-Base interactions energy: -667.816 where: short stacking energy: -277.949 Base-Backbone interact. energy: 1.477 local terms energy: -302.469546 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1200.951043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.951043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.965621 (E_RNA) where: Base-Base interactions energy: -688.291 where: short stacking energy: -286.279 Base-Backbone interact. energy: -0.712 local terms energy: -304.962548 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -66.306 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -84.686 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1189.282898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.282898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.306776 (E_RNA) where: Base-Base interactions energy: -673.985 where: short stacking energy: -273.619 Base-Backbone interact. energy: -1.038 local terms energy: -307.283621 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1113.195048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.195048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.849728 (E_RNA) where: Base-Base interactions energy: -635.696 where: short stacking energy: -246.579 Base-Backbone interact. energy: -0.600 local terms energy: -273.554161 where: bonds (distance) C4'-P energy: -60.608 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: -203.345 (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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1117.708314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.708314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.535649 (E_RNA) where: Base-Base interactions energy: -637.410 where: short stacking energy: -243.927 Base-Backbone interact. energy: -1.981 local terms energy: -273.144660 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -66.341 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -72.984 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1077.223942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.223942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.876428 (E_RNA) where: Base-Base interactions energy: -607.385 where: short stacking energy: -236.420 Base-Backbone interact. energy: -1.131 local terms energy: -265.360236 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: -203.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1082.186004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.186004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.186950 (E_RNA) where: Base-Base interactions energy: -602.212 where: short stacking energy: -251.941 Base-Backbone interact. energy: -0.942 local terms energy: -272.032566 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1014.024828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.024828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.395381 (E_RNA) where: Base-Base interactions energy: -573.142 where: short stacking energy: -228.818 Base-Backbone interact. energy: 2.860 local terms energy: -244.114175 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: -199.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -969.755795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.755795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.241980 (E_RNA) where: Base-Base interactions energy: -557.180 where: short stacking energy: -222.299 Base-Backbone interact. energy: 0.240 local terms energy: -222.301870 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: -190.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1257.932013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.932013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.581791 (E_RNA) where: Base-Base interactions energy: -730.204 where: short stacking energy: -301.846 Base-Backbone interact. energy: -0.954 local terms energy: -323.423336 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: -203.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1178.560213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.560213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.385429 (E_RNA) where: Base-Base interactions energy: -684.161 where: short stacking energy: -289.768 Base-Backbone interact. energy: -0.908 local terms energy: -288.316703 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -82.028 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1190.934403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.934403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.601348 (E_RNA) where: Base-Base interactions energy: -653.451 where: short stacking energy: -260.937 Base-Backbone interact. energy: 0.046 local terms energy: -334.195889 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -51.041 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1156.298747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.298747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.301887 (E_RNA) where: Base-Base interactions energy: -664.954 where: short stacking energy: -267.931 Base-Backbone interact. energy: -2.165 local terms energy: -282.183016 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: -206.997 (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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1145.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.748861 (E_RNA) where: Base-Base interactions energy: -663.761 where: short stacking energy: -259.871 Base-Backbone interact. energy: 0.626 local terms energy: -279.614520 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -77.995 Dist. restrs. and SS energy: -203.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1087.289695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.289695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.000140 (E_RNA) where: Base-Base interactions energy: -595.107 where: short stacking energy: -252.357 Base-Backbone interact. energy: -0.343 local terms energy: -288.550360 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -67.159 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: -203.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1070.522635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.522635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.722635 (E_RNA) where: Base-Base interactions energy: -596.162 where: short stacking energy: -241.281 Base-Backbone interact. energy: -0.705 local terms energy: -264.856431 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1036.871243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.871243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.344519 (E_RNA) where: Base-Base interactions energy: -590.561 where: short stacking energy: -235.014 Base-Backbone interact. energy: -1.208 local terms energy: -243.574959 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: -201.527 (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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1036.461420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.461420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.604103 (E_RNA) where: Base-Base interactions energy: -592.906 where: short stacking energy: -227.783 Base-Backbone interact. energy: -0.467 local terms energy: -236.231059 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: -206.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -985.727541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.727541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.552505 (E_RNA) where: Base-Base interactions energy: -532.142 where: short stacking energy: -202.322 Base-Backbone interact. energy: -1.770 local terms energy: -248.639724 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: -203.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1268.214322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.214322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.414322 (E_RNA) where: Base-Base interactions energy: -738.577 where: short stacking energy: -297.776 Base-Backbone interact. energy: -1.739 local terms energy: -319.098365 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1197.429743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.429743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.440548 (E_RNA) where: Base-Base interactions energy: -683.578 where: short stacking energy: -278.777 Base-Backbone interact. energy: -1.042 local terms energy: -305.820541 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -77.399 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1189.458719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.458719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.286329 (E_RNA) where: Base-Base interactions energy: -664.188 where: short stacking energy: -279.882 Base-Backbone interact. energy: -2.124 local terms energy: -317.974028 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -85.758 Dist. restrs. and SS energy: -205.172 (S_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: -1167.695250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.695250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.895250 (E_RNA) where: Base-Base interactions energy: -670.788 where: short stacking energy: -251.557 Base-Backbone interact. energy: -2.395 local terms energy: -285.712638 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1157.646862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.646862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.295472 (E_RNA) where: Base-Base interactions energy: -664.285 where: short stacking energy: -271.223 Base-Backbone interact. energy: -1.889 local terms energy: -288.121148 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -73.201 Dist. restrs. and SS energy: -203.351 (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: 41 Temperature: 1.150000 Total energy: -1072.926652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.926652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.747657 (E_RNA) where: Base-Base interactions energy: -594.023 where: short stacking energy: -239.578 Base-Backbone interact. energy: -1.263 local terms energy: -272.461654 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1061.179522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.179522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.224406 (E_RNA) where: Base-Base interactions energy: -595.338 where: short stacking energy: -243.852 Base-Backbone interact. energy: -0.708 local terms energy: -258.178860 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: -206.955 (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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1075.179435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.179435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.796263 (E_RNA) where: Base-Base interactions energy: -601.683 where: short stacking energy: -255.354 Base-Backbone interact. energy: 0.110 local terms energy: -272.223134 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -78.493 Dist. restrs. and SS energy: -201.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1042.405976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.405976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.287531 (E_RNA) where: Base-Base interactions energy: -595.731 where: short stacking energy: -253.455 Base-Backbone interact. energy: -1.067 local terms energy: -242.489105 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: -203.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -971.952545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.952545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.330289 (E_RNA) where: Base-Base interactions energy: -544.805 where: short stacking energy: -204.791 Base-Backbone interact. energy: -0.514 local terms energy: -227.011872 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: -199.622 (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: 42 Temperature: 0.900000 Total energy: -1263.845707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.845707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.045707 (E_RNA) where: Base-Base interactions energy: -739.447 where: short stacking energy: -286.110 Base-Backbone interact. energy: -1.576 local terms energy: -314.022529 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -58.427 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -83.587 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1215.290915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.290915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.770667 (E_RNA) where: Base-Base interactions energy: -702.819 where: short stacking energy: -297.630 Base-Backbone interact. energy: -0.666 local terms energy: -310.286055 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: -201.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1199.767151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.767151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.786392 (E_RNA) where: Base-Base interactions energy: -689.622 where: short stacking energy: -291.551 Base-Backbone interact. energy: -1.340 local terms energy: -301.824506 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -82.227 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1172.760539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.760539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.960539 (E_RNA) where: Base-Base interactions energy: -673.732 where: short stacking energy: -273.770 Base-Backbone interact. energy: -1.563 local terms energy: -288.665922 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1127.696949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.696949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.426757 (E_RNA) where: Base-Base interactions energy: -663.959 where: short stacking energy: -269.719 Base-Backbone interact. energy: 2.491 local terms energy: -262.958331 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: -203.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1085.488155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.488155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.371025 (E_RNA) where: Base-Base interactions energy: -596.943 where: short stacking energy: -252.532 Base-Backbone interact. energy: -0.670 local terms energy: -286.758300 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: -201.117 (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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1091.570498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.570498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.692341 (E_RNA) where: Base-Base interactions energy: -630.859 where: short stacking energy: -260.725 Base-Backbone interact. energy: -0.758 local terms energy: -259.076046 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: -200.878 (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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1048.491812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.491812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.823224 (E_RNA) where: Base-Base interactions energy: -581.442 where: short stacking energy: -241.115 Base-Backbone interact. energy: 1.335 local terms energy: -268.716948 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: -199.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1010.092810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.092810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.917460 (E_RNA) where: Base-Base interactions energy: -566.748 where: short stacking energy: -227.203 Base-Backbone interact. energy: -0.722 local terms energy: -248.447530 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: -194.175 (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: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -970.384187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.384187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.565879 (E_RNA) where: Base-Base interactions energy: -530.356 where: short stacking energy: -207.490 Base-Backbone interact. energy: -1.058 local terms energy: -243.151114 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: -195.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1255.408980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.408980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.419509 (E_RNA) where: Base-Base interactions energy: -719.907 where: short stacking energy: -286.743 Base-Backbone interact. energy: -2.697 local terms energy: -325.815082 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -82.101 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1231.934039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.934039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.134039 (E_RNA) where: Base-Base interactions energy: -722.438 where: short stacking energy: -302.355 Base-Backbone interact. energy: 0.108 local terms energy: -300.803708 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -82.571 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1190.549787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.549787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.569025 (E_RNA) where: Base-Base interactions energy: -702.614 where: short stacking energy: -293.558 Base-Backbone interact. energy: -1.330 local terms energy: -279.625389 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1163.885467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.885467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.891094 (E_RNA) where: Base-Base interactions energy: -667.958 where: short stacking energy: -276.617 Base-Backbone interact. energy: -1.354 local terms energy: -287.578947 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1132.164642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.164642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.191911 (E_RNA) where: Base-Base interactions energy: -648.152 where: short stacking energy: -259.010 Base-Backbone interact. energy: 0.742 local terms energy: -277.782595 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: -206.973 (S_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: 43 Temperature: 1.150000 Total energy: -1094.324498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.324498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.173756 (E_RNA) where: Base-Base interactions energy: -595.342 where: short stacking energy: -235.814 Base-Backbone interact. energy: -2.392 local terms energy: -291.440570 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1068.538222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.538222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.553309 (E_RNA) where: Base-Base interactions energy: -591.494 where: short stacking energy: -247.112 Base-Backbone interact. energy: -1.377 local terms energy: -268.682076 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1049.415000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.415000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.419348 (E_RNA) where: Base-Base interactions energy: -605.019 where: short stacking energy: -245.980 Base-Backbone interact. energy: -0.840 local terms energy: -236.560587 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1043.342500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.342500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.486476 (E_RNA) where: Base-Base interactions energy: -577.647 where: short stacking energy: -228.718 Base-Backbone interact. energy: -1.478 local terms energy: -266.361252 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: -197.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -971.740611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.740611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.123710 (E_RNA) where: Base-Base interactions energy: -543.704 where: short stacking energy: -217.246 Base-Backbone interact. energy: -0.280 local terms energy: -228.140390 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: -199.617 (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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1272.463906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.463906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.288029 (E_RNA) where: Base-Base interactions energy: -748.901 where: short stacking energy: -300.494 Base-Backbone interact. energy: 1.773 local terms energy: -320.159640 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -84.540 Dist. restrs. and SS energy: -205.176 (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: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1220.193142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.193142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.207632 (E_RNA) where: Base-Base interactions energy: -690.180 where: short stacking energy: -293.518 Base-Backbone interact. energy: -0.634 local terms energy: -322.393227 where: bonds (distance) C4'-P energy: -64.169 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -83.881 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1194.839625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.839625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.154033 (E_RNA) where: Base-Base interactions energy: -697.519 where: short stacking energy: -279.378 Base-Backbone interact. energy: -1.533 local terms energy: -296.101590 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -73.704 Dist. restrs. and SS energy: -199.686 (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: 44 Temperature: 1.050000 Total energy: -1165.118403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.118403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.129184 (E_RNA) where: Base-Base interactions energy: -652.687 where: short stacking energy: -272.692 Base-Backbone interact. energy: 1.209 local terms energy: -306.651626 where: bonds (distance) C4'-P energy: -63.010 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1124.792698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.792698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.470540 (E_RNA) where: Base-Base interactions energy: -653.262 where: short stacking energy: -258.452 Base-Backbone interact. energy: -2.404 local terms energy: -265.804035 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: -203.322 (S_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: 44 Temperature: 1.150000 Total energy: -1081.835877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.835877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.546997 (E_RNA) where: Base-Base interactions energy: -612.047 where: short stacking energy: -244.613 Base-Backbone interact. energy: -2.372 local terms energy: -264.128628 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -70.917 Dist. restrs. and SS energy: -203.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1056.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.196213 (E_RNA) where: Base-Base interactions energy: -583.528 where: short stacking energy: -227.489 Base-Backbone interact. energy: -0.460 local terms energy: -267.208692 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: -205.129 (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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1049.426212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.426212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.069816 (E_RNA) where: Base-Base interactions energy: -572.282 where: short stacking energy: -229.425 Base-Backbone interact. energy: -1.165 local terms energy: -272.622981 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -68.047 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1066.729391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.729391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.618892 (E_RNA) where: Base-Base interactions energy: -581.073 where: short stacking energy: -231.615 Base-Backbone interact. energy: -1.113 local terms energy: -279.432757 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: -205.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -990.616472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.616472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.687756 (E_RNA) where: Base-Base interactions energy: -563.894 where: short stacking energy: -214.803 Base-Backbone interact. energy: 0.800 local terms energy: -220.593679 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: -206.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1285.715253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.715253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.915253 (E_RNA) where: Base-Base interactions energy: -747.697 where: short stacking energy: -296.255 Base-Backbone interact. energy: -2.298 local terms energy: -326.920322 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -63.771 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -89.389 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1216.090801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.090801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.093899 (E_RNA) where: Base-Base interactions energy: -705.989 where: short stacking energy: -286.629 Base-Backbone interact. energy: 0.243 local terms energy: -303.347740 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -80.896 Dist. restrs. and SS energy: -206.997 (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: 45 Temperature: 1.000000 Total energy: -1194.037681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.037681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.055473 (E_RNA) where: Base-Base interactions energy: -676.494 where: short stacking energy: -284.665 Base-Backbone interact. energy: -1.050 local terms energy: -309.512115 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -79.163 Dist. restrs. and SS energy: -206.982 (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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1156.320255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.320255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.140174 (E_RNA) where: Base-Base interactions energy: -649.826 where: short stacking energy: -273.560 Base-Backbone interact. energy: -1.299 local terms energy: -300.015126 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: -205.180 (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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1134.528399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.528399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.728399 (E_RNA) where: Base-Base interactions energy: -665.982 where: short stacking energy: -259.634 Base-Backbone interact. energy: 1.468 local terms energy: -261.214179 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -69.383 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1079.000745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.000745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.778414 (E_RNA) where: Base-Base interactions energy: -608.156 where: short stacking energy: -254.142 Base-Backbone interact. energy: 0.936 local terms energy: -268.557733 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -65.018 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -61.892 Dist. restrs. and SS energy: -203.222 (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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1092.247320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.247320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.737700 (E_RNA) where: Base-Base interactions energy: -624.444 where: short stacking energy: -256.253 Base-Backbone interact. energy: -1.439 local terms energy: -264.854455 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -74.967 Dist. restrs. and SS energy: -201.510 (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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1052.606538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.606538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.437167 (E_RNA) where: Base-Base interactions energy: -606.776 where: short stacking energy: -241.033 Base-Backbone interact. energy: -0.617 local terms energy: -240.044942 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: -205.169 (S_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: 45 Temperature: 1.300000 Total energy: -1020.345616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.345616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.185053 (E_RNA) where: Base-Base interactions energy: -560.157 where: short stacking energy: -229.813 Base-Backbone interact. energy: -0.443 local terms energy: -254.585102 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -977.611124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.611124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.632684 (E_RNA) where: Base-Base interactions energy: -540.100 where: short stacking energy: -197.347 Base-Backbone interact. energy: -0.079 local terms energy: -241.453709 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: -195.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1294.749645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.749645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.758646 (E_RNA) where: Base-Base interactions energy: -754.914 where: short stacking energy: -296.835 Base-Backbone interact. energy: 0.312 local terms energy: -333.157135 where: bonds (distance) C4'-P energy: -68.133 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -75.316 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -90.619 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1218.639225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.650122 (E_RNA) where: Base-Base interactions energy: -704.524 where: short stacking energy: -291.653 Base-Backbone interact. energy: -1.029 local terms energy: -306.097541 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1167.203519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.203519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.877087 (E_RNA) where: Base-Base interactions energy: -652.229 where: short stacking energy: -284.442 Base-Backbone interact. energy: -1.166 local terms energy: -310.481382 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -83.145 Dist. restrs. and SS energy: -203.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1176.074571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.074571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.274571 (E_RNA) where: Base-Base interactions energy: -673.564 where: short stacking energy: -276.108 Base-Backbone interact. energy: 0.388 local terms energy: -294.098929 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -74.999 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1154.944907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.944907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.949467 (E_RNA) where: Base-Base interactions energy: -655.510 where: short stacking energy: -250.336 Base-Backbone interact. energy: -1.043 local terms energy: -291.396621 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -77.939 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1094.598026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.598026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.336394 (E_RNA) where: Base-Base interactions energy: -614.361 where: short stacking energy: -255.863 Base-Backbone interact. energy: -1.759 local terms energy: -275.216539 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: -203.262 (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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1097.889031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.889031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.016117 (E_RNA) where: Base-Base interactions energy: -623.598 where: short stacking energy: -251.799 Base-Backbone interact. energy: -1.348 local terms energy: -275.069948 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -74.973 Dist. restrs. and SS energy: -197.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1059.225721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.225721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.249981 (E_RNA) where: Base-Base interactions energy: -578.046 where: short stacking energy: -238.350 Base-Backbone interact. energy: -0.632 local terms energy: -273.572778 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1032.667139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.667139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.699073 (E_RNA) where: Base-Base interactions energy: -590.810 where: short stacking energy: -240.716 Base-Backbone interact. energy: 0.691 local terms energy: -235.580286 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1012.913533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.913533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.606644 (E_RNA) where: Base-Base interactions energy: -569.651 where: short stacking energy: -226.297 Base-Backbone interact. energy: 1.128 local terms energy: -241.083907 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: -203.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1272.598463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.598463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.632286 (E_RNA) where: Base-Base interactions energy: -726.158 where: short stacking energy: -291.011 Base-Backbone interact. energy: -2.060 local terms energy: -337.414258 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -70.629 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -92.079 Dist. restrs. and SS energy: -206.966 (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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1203.550308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.550308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.750308 (E_RNA) where: Base-Base interactions energy: -690.290 where: short stacking energy: -293.784 Base-Backbone interact. energy: -0.379 local terms energy: -304.081178 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -83.940 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1175.866994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.866994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.550479 (E_RNA) where: Base-Base interactions energy: -677.126 where: short stacking energy: -293.033 Base-Backbone interact. energy: -1.659 local terms energy: -293.765275 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -90.644 Dist. restrs. and SS energy: -203.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1184.750478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.750478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.628250 (E_RNA) where: Base-Base interactions energy: -674.869 where: short stacking energy: -263.410 Base-Backbone interact. energy: -2.130 local terms energy: -302.629003 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -82.973 Dist. restrs. and SS energy: -205.122 (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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1150.821719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.821719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.429657 (E_RNA) where: Base-Base interactions energy: -654.656 where: short stacking energy: -274.356 Base-Backbone interact. energy: -2.525 local terms energy: -292.248640 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: -201.392 (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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1098.492165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.492165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.084594 (E_RNA) where: Base-Base interactions energy: -649.348 where: short stacking energy: -265.526 Base-Backbone interact. energy: -1.601 local terms energy: -246.135710 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: -201.408 (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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1126.620317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.620317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.653433 (E_RNA) where: Base-Base interactions energy: -643.813 where: short stacking energy: -261.191 Base-Backbone interact. energy: -0.764 local terms energy: -275.076299 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -84.386 Dist. restrs. and SS energy: -206.967 (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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1051.830658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.830658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.454282 (E_RNA) where: Base-Base interactions energy: -587.620 where: short stacking energy: -247.987 Base-Backbone interact. energy: -0.233 local terms energy: -260.602027 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -203.376 (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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1010.618676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.618676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.649999 (E_RNA) where: Base-Base interactions energy: -580.346 where: short stacking energy: -213.536 Base-Backbone interact. energy: -0.289 local terms energy: -223.015284 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: -206.969 (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: 47 Temperature: 1.350000 Total energy: -1009.495604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.495604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.290394 (E_RNA) where: Base-Base interactions energy: -568.834 where: short stacking energy: -230.048 Base-Backbone interact. energy: -1.976 local terms energy: -244.480196 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: -194.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1272.288135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.288135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.297204 (E_RNA) where: Base-Base interactions energy: -740.744 where: short stacking energy: -301.332 Base-Backbone interact. energy: -1.063 local terms energy: -323.490727 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -70.815 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -88.526 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1212.397597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.397597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.597597 (E_RNA) where: Base-Base interactions energy: -717.737 where: short stacking energy: -301.643 Base-Backbone interact. energy: 1.128 local terms energy: -286.989038 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1218.723145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.723145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.022762 (E_RNA) where: Base-Base interactions energy: -719.635 where: short stacking energy: -292.000 Base-Backbone interact. energy: -2.013 local terms energy: -297.374367 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -89.362 Dist. restrs. and SS energy: -199.700 (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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1149.909639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.909639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.930892 (E_RNA) where: Base-Base interactions energy: -655.615 where: short stacking energy: -275.697 Base-Backbone interact. energy: -1.113 local terms energy: -286.203634 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -65.726 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -73.796 Dist. restrs. and SS energy: -206.979 (S_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: 48 Temperature: 1.100000 Total energy: -1146.377157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.377157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.384316 (E_RNA) where: Base-Base interactions energy: -641.075 where: short stacking energy: -272.442 Base-Backbone interact. energy: -0.574 local terms energy: -297.736002 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1090.482780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.482780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.682780 (E_RNA) where: Base-Base interactions energy: -619.234 where: short stacking energy: -256.988 Base-Backbone interact. energy: -1.104 local terms energy: -261.344659 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1130.542625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.542625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.243250 (E_RNA) where: Base-Base interactions energy: -656.506 where: short stacking energy: -266.302 Base-Backbone interact. energy: -2.415 local terms energy: -268.321614 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -84.411 Dist. restrs. and SS energy: -203.299 (S_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: 48 Temperature: 1.250000 Total energy: -1051.117336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.117336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.944413 (E_RNA) where: Base-Base interactions energy: -595.939 where: short stacking energy: -248.634 Base-Backbone interact. energy: -0.004 local terms energy: -250.001587 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1029.296960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.296960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.791163 (E_RNA) where: Base-Base interactions energy: -550.468 where: short stacking energy: -219.347 Base-Backbone interact. energy: -1.344 local terms energy: -275.979384 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: -201.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1024.278836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.278836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.944380 (E_RNA) where: Base-Base interactions energy: -570.230 where: short stacking energy: -227.952 Base-Backbone interact. energy: 1.088 local terms energy: -251.802306 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1272.997144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.997144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.006807 (E_RNA) where: Base-Base interactions energy: -733.559 where: short stacking energy: -303.447 Base-Backbone interact. energy: -1.262 local terms energy: -331.185536 where: bonds (distance) C4'-P energy: -64.064 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -86.923 Dist. restrs. and SS energy: -206.990 (S_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: 49 Temperature: 0.950000 Total energy: -1223.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.411870 (E_RNA) where: Base-Base interactions energy: -704.357 where: short stacking energy: -287.766 Base-Backbone interact. energy: -1.061 local terms energy: -312.994272 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -81.431 Dist. restrs. and SS energy: -205.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1174.930202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.930202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.820712 (E_RNA) where: Base-Base interactions energy: -689.028 where: short stacking energy: -284.629 Base-Backbone interact. energy: -1.788 local terms energy: -279.004879 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -72.211 Dist. restrs. and SS energy: -205.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1163.017597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.017597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.880414 (E_RNA) where: Base-Base interactions energy: -645.882 where: short stacking energy: -272.191 Base-Backbone interact. energy: -0.722 local terms energy: -311.276038 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -70.355 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: -205.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1158.442236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.442236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.452805 (E_RNA) where: Base-Base interactions energy: -648.542 where: short stacking energy: -269.799 Base-Backbone interact. energy: -1.100 local terms energy: -301.811418 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1081.604059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.604059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.345204 (E_RNA) where: Base-Base interactions energy: -603.178 where: short stacking energy: -249.239 Base-Backbone interact. energy: -0.541 local terms energy: -274.625962 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: -203.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1119.683371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.683371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.684010 (E_RNA) where: Base-Base interactions energy: -636.401 where: short stacking energy: -248.757 Base-Backbone interact. energy: -0.273 local terms energy: -276.010034 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1030.367115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.367115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.204342 (E_RNA) where: Base-Base interactions energy: -593.482 where: short stacking energy: -238.639 Base-Backbone interact. energy: -1.886 local terms energy: -229.836437 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: -205.163 (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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1037.516873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.516873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.536466 (E_RNA) where: Base-Base interactions energy: -575.618 where: short stacking energy: -228.731 Base-Backbone interact. energy: -0.518 local terms energy: -254.399933 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1002.285379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.285379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.305823 (E_RNA) where: Base-Base interactions energy: -539.241 where: short stacking energy: -213.678 Base-Backbone interact. energy: -0.809 local terms energy: -255.255929 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1250.813741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.813741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.013741 (E_RNA) where: Base-Base interactions energy: -708.668 where: short stacking energy: -291.002 Base-Backbone interact. energy: -3.254 local terms energy: -330.091542 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -44.847 tors. eta vs tors. theta energy: -92.532 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1235.589304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.589304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.789304 (E_RNA) where: Base-Base interactions energy: -723.868 where: short stacking energy: -273.083 Base-Backbone interact. energy: -2.301 local terms energy: -300.620284 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1160.860605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.860605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.353097 (E_RNA) where: Base-Base interactions energy: -681.614 where: short stacking energy: -275.272 Base-Backbone interact. energy: 0.039 local terms energy: -277.777918 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: -201.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1156.828252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.828252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.452024 (E_RNA) where: Base-Base interactions energy: -657.283 where: short stacking energy: -274.950 Base-Backbone interact. energy: -2.163 local terms energy: -294.005738 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: -203.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1148.439592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.439592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.456997 (E_RNA) where: Base-Base interactions energy: -644.722 where: short stacking energy: -257.096 Base-Backbone interact. energy: -3.340 local terms energy: -293.394988 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -82.244 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1062.203481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.203481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.861588 (E_RNA) where: Base-Base interactions energy: -598.408 where: short stacking energy: -252.622 Base-Backbone interact. energy: 1.019 local terms energy: -261.472023 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: -203.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1107.237929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.237929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.904519 (E_RNA) where: Base-Base interactions energy: -613.566 where: short stacking energy: -257.309 Base-Backbone interact. energy: -3.271 local terms energy: -287.067876 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1030.529132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.529132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.214511 (E_RNA) where: Base-Base interactions energy: -575.830 where: short stacking energy: -220.430 Base-Backbone interact. energy: -1.853 local terms energy: -249.531953 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: -203.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1044.893445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.893445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.980144 (E_RNA) where: Base-Base interactions energy: -594.152 where: short stacking energy: -233.808 Base-Backbone interact. energy: -0.268 local terms energy: -252.560163 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: -197.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1009.737052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.737052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.515087 (E_RNA) where: Base-Base interactions energy: -561.264 where: short stacking energy: -240.453 Base-Backbone interact. energy: -1.353 local terms energy: -243.897964 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: -203.222 (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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1248.650408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.650408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.469045 (E_RNA) where: Base-Base interactions energy: -719.785 where: short stacking energy: -295.597 Base-Backbone interact. energy: -1.630 local terms energy: -322.053440 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -69.401 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -89.732 Dist. restrs. and SS energy: -205.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1238.235720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.235720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.239250 (E_RNA) where: Base-Base interactions energy: -726.031 where: short stacking energy: -284.242 Base-Backbone interact. energy: -1.500 local terms energy: -303.708063 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -87.033 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1208.599746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.599746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.799746 (E_RNA) where: Base-Base interactions energy: -702.632 where: short stacking energy: -294.745 Base-Backbone interact. energy: -0.959 local terms energy: -296.209121 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -79.643 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1154.475414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.475414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.102058 (E_RNA) where: Base-Base interactions energy: -657.050 where: short stacking energy: -256.982 Base-Backbone interact. energy: -1.348 local terms energy: -292.705020 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: -203.373 (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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1158.370046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.370046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.024053 (E_RNA) where: Base-Base interactions energy: -654.198 where: short stacking energy: -264.240 Base-Backbone interact. energy: -0.085 local terms energy: -300.741220 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: -203.346 (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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1076.092523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.092523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.583547 (E_RNA) where: Base-Base interactions energy: -619.435 where: short stacking energy: -252.767 Base-Backbone interact. energy: -0.701 local terms energy: -255.446960 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: -200.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1058.186899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.186899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.844580 (E_RNA) where: Base-Base interactions energy: -587.497 where: short stacking energy: -230.368 Base-Backbone interact. energy: -0.581 local terms energy: -266.767336 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -70.807 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: -203.342 (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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1050.786829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.786829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.425573 (E_RNA) where: Base-Base interactions energy: -591.902 where: short stacking energy: -251.410 Base-Backbone interact. energy: 0.494 local terms energy: -256.018224 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: -203.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1025.707560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.707560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.171842 (E_RNA) where: Base-Base interactions energy: -565.032 where: short stacking energy: -222.876 Base-Backbone interact. energy: -1.238 local terms energy: -257.901905 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: -201.536 (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: 51 Temperature: 1.350000 Total energy: -1046.439424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.439424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.699338 (E_RNA) where: Base-Base interactions energy: -579.265 where: short stacking energy: -224.842 Base-Backbone interact. energy: 0.471 local terms energy: -269.905153 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: -197.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1241.514343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.514343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.714343 (E_RNA) where: Base-Base interactions energy: -700.859 where: short stacking energy: -285.216 Base-Backbone interact. energy: -0.840 local terms energy: -331.014398 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -82.975 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1212.805020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.805020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.005020 (E_RNA) where: Base-Base interactions energy: -691.213 where: short stacking energy: -302.222 Base-Backbone interact. energy: -1.037 local terms energy: -311.754594 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -85.916 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1192.547597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.547597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.747597 (E_RNA) where: Base-Base interactions energy: -688.900 where: short stacking energy: -285.100 Base-Backbone interact. energy: -0.209 local terms energy: -294.638382 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -81.562 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1160.550841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.550841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.411982 (E_RNA) where: Base-Base interactions energy: -648.806 where: short stacking energy: -270.700 Base-Backbone interact. energy: -0.506 local terms energy: -306.100045 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -83.602 Dist. restrs. and SS energy: -205.139 (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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1153.133916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.133916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.333916 (E_RNA) where: Base-Base interactions energy: -660.996 where: short stacking energy: -254.481 Base-Backbone interact. energy: -0.904 local terms energy: -282.434414 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -70.921 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1080.817007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.817007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.660316 (E_RNA) where: Base-Base interactions energy: -612.708 where: short stacking energy: -252.570 Base-Backbone interact. energy: -0.438 local terms energy: -262.514768 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: -205.157 (S_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: 52 Temperature: 1.200000 Total energy: -1073.272384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.272384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.811517 (E_RNA) where: Base-Base interactions energy: -595.261 where: short stacking energy: -240.962 Base-Backbone interact. energy: -1.752 local terms energy: -274.798691 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: -201.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1060.344776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.344776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.361784 (E_RNA) where: Base-Base interactions energy: -598.178 where: short stacking energy: -237.180 Base-Backbone interact. energy: -0.709 local terms energy: -254.475174 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: -206.983 (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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1009.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.441898 (E_RNA) where: Base-Base interactions energy: -552.863 where: short stacking energy: -211.794 Base-Backbone interact. energy: 0.519 local terms energy: -257.097922 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: -199.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1009.173459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.173459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.051320 (E_RNA) where: Base-Base interactions energy: -570.115 where: short stacking energy: -226.326 Base-Backbone interact. energy: -1.738 local terms energy: -232.198373 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: -205.122 (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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1255.232414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.232414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.889467 (E_RNA) where: Base-Base interactions energy: -737.176 where: short stacking energy: -280.527 Base-Backbone interact. energy: 1.097 local terms energy: -315.811214 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -68.049 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -91.339 Dist. restrs. and SS energy: -203.343 (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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1235.440091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.440091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.640091 (E_RNA) where: Base-Base interactions energy: -703.358 where: short stacking energy: -314.391 Base-Backbone interact. energy: -2.011 local terms energy: -321.271001 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -91.222 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1181.578902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.578902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.583955 (E_RNA) where: Base-Base interactions energy: -678.778 where: short stacking energy: -265.439 Base-Backbone interact. energy: -0.580 local terms energy: -295.225972 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: -206.995 (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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1181.568404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.568404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.412600 (E_RNA) where: Base-Base interactions energy: -677.609 where: short stacking energy: -273.614 Base-Backbone interact. energy: -1.762 local terms energy: -299.041677 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -76.662 Dist. restrs. and SS energy: -203.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1174.440143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.440143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.272022 (E_RNA) where: Base-Base interactions energy: -669.421 where: short stacking energy: -269.144 Base-Backbone interact. energy: 1.800 local terms energy: -301.650259 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -87.634 Dist. restrs. and SS energy: -205.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1077.343962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.343962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.025714 (E_RNA) where: Base-Base interactions energy: -598.931 where: short stacking energy: -240.282 Base-Backbone interact. energy: -0.211 local terms energy: -274.884482 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1068.323750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.323750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.133779 (E_RNA) where: Base-Base interactions energy: -598.609 where: short stacking energy: -250.326 Base-Backbone interact. energy: -0.656 local terms energy: -263.868378 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1104.982547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.982547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.065529 (E_RNA) where: Base-Base interactions energy: -624.923 where: short stacking energy: -247.951 Base-Backbone interact. energy: -1.236 local terms energy: -271.905758 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -76.282 Dist. restrs. and SS energy: -206.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1047.439752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.439752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.278837 (E_RNA) where: Base-Base interactions energy: -584.966 where: short stacking energy: -230.284 Base-Backbone interact. energy: 3.720 local terms energy: -261.032407 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. 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: -1040.067253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.067253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.912158 (E_RNA) where: Base-Base interactions energy: -576.740 where: short stacking energy: -231.521 Base-Backbone interact. energy: -0.583 local terms energy: -257.589927 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: -205.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1259.353733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.353733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.379069 (E_RNA) where: Base-Base interactions energy: -715.958 where: short stacking energy: -304.979 Base-Backbone interact. energy: -0.053 local terms energy: -336.368618 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -91.946 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1213.162677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.162677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.229314 (E_RNA) where: Base-Base interactions energy: -680.593 where: short stacking energy: -267.349 Base-Backbone interact. energy: -0.819 local terms energy: -324.816451 where: bonds (distance) C4'-P energy: -62.826 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: -206.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1215.632932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.632932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.832932 (E_RNA) where: Base-Base interactions energy: -697.198 where: short stacking energy: -297.008 Base-Backbone interact. energy: -1.749 local terms energy: -307.886916 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -83.250 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1165.705404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.705404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.213334 (E_RNA) where: Base-Base interactions energy: -660.697 where: short stacking energy: -268.126 Base-Backbone interact. energy: -1.349 local terms energy: -302.167665 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -67.965 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: -201.492 (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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1175.161991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.161991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.041294 (E_RNA) where: Base-Base interactions energy: -661.763 where: short stacking energy: -275.573 Base-Backbone interact. energy: 0.399 local terms energy: -308.676954 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -83.796 Dist. restrs. and SS energy: -205.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1070.023548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.023548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.500764 (E_RNA) where: Base-Base interactions energy: -607.085 where: short stacking energy: -234.946 Base-Backbone interact. energy: -1.809 local terms energy: -259.606185 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: -201.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1104.952134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.952134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.960560 (E_RNA) where: Base-Base interactions energy: -602.529 where: short stacking energy: -247.210 Base-Backbone interact. energy: -0.697 local terms energy: -294.734621 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1048.501893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.501893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.482307 (E_RNA) where: Base-Base interactions energy: -591.038 where: short stacking energy: -250.257 Base-Backbone interact. energy: -1.250 local terms energy: -260.193320 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: -196.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1021.964288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.964288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.643347 (E_RNA) where: Base-Base interactions energy: -565.056 where: short stacking energy: -233.181 Base-Backbone interact. energy: -1.311 local terms energy: -252.276705 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: -203.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1015.727351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.727351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.580762 (E_RNA) where: Base-Base interactions energy: -569.516 where: short stacking energy: -232.089 Base-Backbone interact. energy: -1.684 local terms energy: -239.380619 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -68.221 Dist. restrs. and SS energy: -205.147 (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: 55 Temperature: 0.900000 Total energy: -1244.031373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.031373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.043748 (E_RNA) where: Base-Base interactions energy: -713.856 where: short stacking energy: -288.942 Base-Backbone interact. energy: -1.544 local terms energy: -321.643908 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -84.478 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1229.859841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.859841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.873741 (E_RNA) where: Base-Base interactions energy: -715.329 where: short stacking energy: -292.503 Base-Backbone interact. energy: -1.893 local terms energy: -305.652352 where: bonds (distance) C4'-P energy: -60.382 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -81.993 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1212.602261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.602261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.802261 (E_RNA) where: Base-Base interactions energy: -687.471 where: short stacking energy: -294.915 Base-Backbone interact. energy: -0.486 local terms energy: -315.845683 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -97.998 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1203.304159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.304159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.130877 (E_RNA) where: Base-Base interactions energy: -696.848 where: short stacking energy: -297.340 Base-Backbone interact. energy: -0.788 local terms energy: -300.494154 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -84.103 Dist. restrs. and SS energy: -205.173 (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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1135.332825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.332825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.376892 (E_RNA) where: Base-Base interactions energy: -633.800 where: short stacking energy: -262.886 Base-Backbone interact. energy: -1.916 local terms energy: -292.661191 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -68.500 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: -206.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1124.925621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.925621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.944325 (E_RNA) where: Base-Base interactions energy: -618.936 where: short stacking energy: -251.970 Base-Backbone interact. energy: 0.283 local terms energy: -299.291543 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -65.404 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: -206.981 (S_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: 55 Temperature: 1.200000 Total energy: -1063.353196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.353196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.371005 (E_RNA) where: Base-Base interactions energy: -603.655 where: short stacking energy: -255.482 Base-Backbone interact. energy: -0.410 local terms energy: -252.305731 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -70.872 Dist. restrs. and SS energy: -206.982 (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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1062.983353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.983353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.825663 (E_RNA) where: Base-Base interactions energy: -605.411 where: short stacking energy: -237.947 Base-Backbone interact. energy: -2.108 local terms energy: -250.306197 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: -205.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1039.852292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.852292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.858844 (E_RNA) where: Base-Base interactions energy: -590.159 where: short stacking energy: -228.262 Base-Backbone interact. energy: -1.334 local terms energy: -241.366291 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1008.832570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.832570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.671959 (E_RNA) where: Base-Base interactions energy: -557.578 where: short stacking energy: -219.810 Base-Backbone interact. energy: 0.987 local terms energy: -247.081066 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1271.511953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.511953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.577419 (E_RNA) where: Base-Base interactions energy: -731.049 where: short stacking energy: -288.812 Base-Backbone interact. energy: -1.761 local terms energy: -331.767809 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -66.372 flat angles C4'-P-C4' energy: -72.704 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -85.694 Dist. restrs. and SS energy: -206.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1246.258247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.258247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.284388 (E_RNA) where: Base-Base interactions energy: -733.239 where: short stacking energy: -302.731 Base-Backbone interact. energy: 2.249 local terms energy: -308.294363 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -89.270 Dist. restrs. and SS energy: -206.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1217.109568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.109568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.952675 (E_RNA) where: Base-Base interactions energy: -683.815 where: short stacking energy: -287.899 Base-Backbone interact. energy: -0.331 local terms energy: -327.806268 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -69.812 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -89.340 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1174.401466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.401466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.411039 (E_RNA) where: Base-Base interactions energy: -666.014 where: short stacking energy: -266.669 Base-Backbone interact. energy: -0.620 local terms energy: -300.776607 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1130.021268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.021268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.694210 (E_RNA) where: Base-Base interactions energy: -633.578 where: short stacking energy: -267.124 Base-Backbone interact. energy: -0.676 local terms energy: -292.439930 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: -203.327 (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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1098.911427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.911427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.928110 (E_RNA) where: Base-Base interactions energy: -607.728 where: short stacking energy: -247.187 Base-Backbone interact. energy: -0.565 local terms energy: -283.634465 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: -206.983 (S_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: 56 Temperature: 1.200000 Total energy: -1065.967406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.967406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.050997 (E_RNA) where: Base-Base interactions energy: -597.341 where: short stacking energy: -244.790 Base-Backbone interact. energy: 0.039 local terms energy: -270.749775 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -49.029 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: -197.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1076.529991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.529991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.161613 (E_RNA) where: Base-Base interactions energy: -607.163 where: short stacking energy: -255.058 Base-Backbone interact. energy: 2.609 local terms energy: -268.607898 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -75.413 Dist. restrs. and SS energy: -203.368 (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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1015.159242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.159242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.492926 (E_RNA) where: Base-Base interactions energy: -588.767 where: short stacking energy: -234.425 Base-Backbone interact. energy: 2.348 local terms energy: -229.074625 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: -199.666 (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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1015.012361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.012361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.899605 (E_RNA) where: Base-Base interactions energy: -570.990 where: short stacking energy: -228.680 Base-Backbone interact. energy: -0.742 local terms energy: -238.167989 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: -205.113 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1267.263974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.263974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.463974 (E_RNA) where: Base-Base interactions energy: -741.947 where: short stacking energy: -299.164 Base-Backbone interact. energy: -1.076 local terms energy: -315.440238 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -90.728 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1254.639290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.639290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.647735 (E_RNA) where: Base-Base interactions energy: -725.259 where: short stacking energy: -286.440 Base-Backbone interact. energy: -1.358 local terms energy: -321.031024 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1212.672426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.672426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.682352 (E_RNA) where: Base-Base interactions energy: -690.098 where: short stacking energy: -288.829 Base-Backbone interact. energy: 0.257 local terms energy: -315.841581 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -83.943 Dist. restrs. and SS energy: -206.990 (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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1173.295753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.295753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.495753 (E_RNA) where: Base-Base interactions energy: -664.660 where: short stacking energy: -273.410 Base-Backbone interact. energy: -2.002 local terms energy: -297.833386 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1134.812856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.812856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.012856 (E_RNA) where: Base-Base interactions energy: -642.428 where: short stacking energy: -267.103 Base-Backbone interact. energy: -0.646 local terms energy: -282.938677 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -70.740 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1075.924384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.924384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.761243 (E_RNA) where: Base-Base interactions energy: -593.533 where: short stacking energy: -244.247 Base-Backbone interact. energy: 0.619 local terms energy: -277.847752 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: -205.163 (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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1098.527214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.527214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.095620 (E_RNA) where: Base-Base interactions energy: -625.629 where: short stacking energy: -254.494 Base-Backbone interact. energy: 5.128 local terms energy: -276.594176 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: -201.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1067.392850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.392850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.567641 (E_RNA) where: Base-Base interactions energy: -591.336 where: short stacking energy: -251.992 Base-Backbone interact. energy: -0.142 local terms energy: -278.089904 where: bonds (distance) C4'-P energy: -66.106 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: -197.825 (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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1038.826507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.826507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.666700 (E_RNA) where: Base-Base interactions energy: -590.777 where: short stacking energy: -238.495 Base-Backbone interact. energy: -2.948 local terms energy: -239.942207 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. 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: -1002.388904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.388904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.063244 (E_RNA) where: Base-Base interactions energy: -562.653 where: short stacking energy: -222.027 Base-Backbone interact. energy: -0.528 local terms energy: -235.882270 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -69.925 Dist. restrs. and SS energy: -203.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1273.652738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.652738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.852738 (E_RNA) where: Base-Base interactions energy: -737.749 where: short stacking energy: -303.041 Base-Backbone interact. energy: -1.432 local terms energy: -325.671774 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -71.706 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -90.214 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1241.282134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.282134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.482134 (E_RNA) where: Base-Base interactions energy: -713.471 where: short stacking energy: -292.906 Base-Backbone interact. energy: -0.054 local terms energy: -318.957528 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -67.464 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -86.425 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1219.500688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.500688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.531104 (E_RNA) where: Base-Base interactions energy: -698.864 where: short stacking energy: -286.381 Base-Backbone interact. energy: 0.277 local terms energy: -313.944021 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -71.294 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -86.904 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1204.666838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.666838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.866838 (E_RNA) where: Base-Base interactions energy: -706.812 where: short stacking energy: -287.534 Base-Backbone interact. energy: 0.683 local terms energy: -289.738283 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -69.635 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -75.837 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1110.404253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.404253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.223799 (E_RNA) where: Base-Base interactions energy: -645.419 where: short stacking energy: -272.944 Base-Backbone interact. energy: 0.400 local terms energy: -260.205086 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: -205.180 (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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1121.344206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.344206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.365517 (E_RNA) where: Base-Base interactions energy: -633.026 where: short stacking energy: -270.645 Base-Backbone interact. energy: -1.645 local terms energy: -279.694451 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -68.743 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -79.168 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1108.952443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.952443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.998041 (E_RNA) where: Base-Base interactions energy: -622.436 where: short stacking energy: -262.479 Base-Backbone interact. energy: -0.427 local terms energy: -279.134918 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -76.917 Dist. restrs. and SS energy: -206.954 (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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1058.144416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.144416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.702235 (E_RNA) where: Base-Base interactions energy: -602.999 where: short stacking energy: -251.750 Base-Backbone interact. energy: -1.030 local terms energy: -252.673147 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: -201.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -998.497043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.497043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.605918 (E_RNA) where: Base-Base interactions energy: -573.117 where: short stacking energy: -225.876 Base-Backbone interact. energy: 2.515 local terms energy: -228.004129 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: -199.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1017.451405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.451405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.316942 (E_RNA) where: Base-Base interactions energy: -561.606 where: short stacking energy: -225.781 Base-Backbone interact. energy: -2.032 local terms energy: -248.678866 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: -205.134 (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: 59 Temperature: 0.900000 Total energy: -1264.497432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.497432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.697432 (E_RNA) where: Base-Base interactions energy: -732.964 where: short stacking energy: -307.437 Base-Backbone interact. energy: -1.130 local terms energy: -321.603398 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1246.037479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.037479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.237479 (E_RNA) where: Base-Base interactions energy: -711.194 where: short stacking energy: -276.287 Base-Backbone interact. energy: 0.351 local terms energy: -326.394560 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -67.710 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -92.030 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1210.971642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.971642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.498352 (E_RNA) where: Base-Base interactions energy: -703.172 where: short stacking energy: -301.683 Base-Backbone interact. energy: -1.456 local terms energy: -304.869900 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: -201.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1171.946756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.946756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.312724 (E_RNA) where: Base-Base interactions energy: -674.595 where: short stacking energy: -279.348 Base-Backbone interact. energy: -0.759 local terms energy: -296.958719 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -64.471 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -78.236 Dist. restrs. and SS energy: -199.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1137.522052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.522052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.527305 (E_RNA) where: Base-Base interactions energy: -634.553 where: short stacking energy: -271.430 Base-Backbone interact. energy: -1.029 local terms energy: -294.945576 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1111.938989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.938989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.634875 (E_RNA) where: Base-Base interactions energy: -617.634 where: short stacking energy: -251.786 Base-Backbone interact. energy: -1.896 local terms energy: -289.104729 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -57.996 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -76.651 Dist. restrs. and SS energy: -203.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1061.301886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.301886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.126786 (E_RNA) where: Base-Base interactions energy: -588.499 where: short stacking energy: -226.161 Base-Backbone interact. energy: -1.052 local terms energy: -266.575921 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: -205.175 (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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1075.220043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.220043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.043627 (E_RNA) where: Base-Base interactions energy: -609.173 where: short stacking energy: -241.064 Base-Backbone interact. energy: 0.891 local terms energy: -261.761630 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: -205.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1031.284768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.284768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.844434 (E_RNA) where: Base-Base interactions energy: -573.812 where: short stacking energy: -212.572 Base-Backbone interact. energy: -0.529 local terms energy: -255.503087 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: -201.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1017.758553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.758553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.121744 (E_RNA) where: Base-Base interactions energy: -566.333 where: short stacking energy: -235.116 Base-Backbone interact. energy: -0.476 local terms energy: -251.312141 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: -199.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1267.457132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.457132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.467615 (E_RNA) where: Base-Base interactions energy: -741.293 where: short stacking energy: -304.063 Base-Backbone interact. energy: -2.620 local terms energy: -316.555026 where: bonds (distance) C4'-P energy: -63.723 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -88.859 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1223.670998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.670998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.689644 (E_RNA) where: Base-Base interactions energy: -707.261 where: short stacking energy: -287.793 Base-Backbone interact. energy: 0.124 local terms energy: -309.552720 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -87.994 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1173.279680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.279680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.916423 (E_RNA) where: Base-Base interactions energy: -667.578 where: short stacking energy: -275.236 Base-Backbone interact. energy: -1.687 local terms energy: -300.651279 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: -203.363 (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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1149.641071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.641071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.841071 (E_RNA) where: Base-Base interactions energy: -650.737 where: short stacking energy: -283.405 Base-Backbone interact. energy: -0.976 local terms energy: -289.128780 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1139.830069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.830069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.666074 (E_RNA) where: Base-Base interactions energy: -649.460 where: short stacking energy: -272.773 Base-Backbone interact. energy: -1.295 local terms energy: -283.911476 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -67.785 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -72.489 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1100.302803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.302803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.812836 (E_RNA) where: Base-Base interactions energy: -624.643 where: short stacking energy: -259.373 Base-Backbone interact. energy: 0.413 local terms energy: -274.582967 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: -201.490 (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: 60 Temperature: 1.200000 Total energy: -1094.773597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.773597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.235208 (E_RNA) where: Base-Base interactions energy: -620.920 where: short stacking energy: -254.921 Base-Backbone interact. energy: -1.014 local terms energy: -271.301494 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: -201.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1047.734655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.734655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.762516 (E_RNA) where: Base-Base interactions energy: -587.598 where: short stacking energy: -229.579 Base-Backbone interact. energy: 0.131 local terms energy: -253.295907 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: -206.972 (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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1011.352623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.352623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.362419 (E_RNA) where: Base-Base interactions energy: -565.687 where: short stacking energy: -214.141 Base-Backbone interact. energy: -0.408 local terms energy: -246.267512 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: -198.990 (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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1022.124426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.124426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.961356 (E_RNA) where: Base-Base interactions energy: -559.122 where: short stacking energy: -211.783 Base-Backbone interact. energy: 0.003 local terms energy: -257.842574 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: -205.163 (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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1258.369641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.369641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.388344 (E_RNA) where: Base-Base interactions energy: -722.698 where: short stacking energy: -289.994 Base-Backbone interact. energy: -0.002 local terms energy: -328.687501 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -71.888 flat angles P-C4'-P energy: -57.437 tors. eta vs tors. theta energy: -87.564 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1189.472123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.472123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.672123 (E_RNA) where: Base-Base interactions energy: -677.473 where: short stacking energy: -290.668 Base-Backbone interact. energy: -1.126 local terms energy: -302.073193 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1204.871822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.871822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.889708 (E_RNA) where: Base-Base interactions energy: -706.425 where: short stacking energy: -278.373 Base-Backbone interact. energy: 0.740 local terms energy: -292.204108 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -67.888 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1175.751138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.751138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.752941 (E_RNA) where: Base-Base interactions energy: -656.923 where: short stacking energy: -269.405 Base-Backbone interact. energy: 0.871 local terms energy: -312.700468 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -80.092 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1114.985673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.985673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.037359 (E_RNA) where: Base-Base interactions energy: -641.950 where: short stacking energy: -259.814 Base-Backbone interact. energy: 0.423 local terms energy: -266.509768 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: -206.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1113.439422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.439422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.444665 (E_RNA) where: Base-Base interactions energy: -621.427 where: short stacking energy: -251.384 Base-Backbone interact. energy: -0.126 local terms energy: -284.891527 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -74.359 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. 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: -1094.287265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.287265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.122648 (E_RNA) where: Base-Base interactions energy: -615.769 where: short stacking energy: -235.038 Base-Backbone interact. energy: -1.933 local terms energy: -271.420178 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: -205.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1036.701607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.701607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.573545 (E_RNA) where: Base-Base interactions energy: -590.422 where: short stacking energy: -231.051 Base-Backbone interact. energy: 2.162 local terms energy: -243.313439 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: -205.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1014.303520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.303520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.951945 (E_RNA) where: Base-Base interactions energy: -574.163 where: short stacking energy: -220.029 Base-Backbone interact. energy: -0.046 local terms energy: -236.743136 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: -203.352 (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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1048.931351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.931351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.444013 (E_RNA) where: Base-Base interactions energy: -591.223 where: short stacking energy: -236.065 Base-Backbone interact. energy: -0.243 local terms energy: -255.977641 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: -201.487 (S_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: 62 Temperature: 0.900000 Total energy: -1250.077464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.077464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.896094 (E_RNA) where: Base-Base interactions energy: -738.191 where: short stacking energy: -294.243 Base-Backbone interact. energy: -2.226 local terms energy: -304.479970 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -83.780 Dist. restrs. and SS energy: -205.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1187.563950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.563950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.284313 (E_RNA) where: Base-Base interactions energy: -666.401 where: short stacking energy: -292.368 Base-Backbone interact. energy: -1.323 local terms energy: -316.559963 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: -203.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1208.063598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.063598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.263598 (E_RNA) where: Base-Base interactions energy: -703.857 where: short stacking energy: -274.564 Base-Backbone interact. energy: 2.189 local terms energy: -297.595701 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1187.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.448351 (E_RNA) where: Base-Base interactions energy: -664.910 where: short stacking energy: -285.909 Base-Backbone interact. energy: -0.719 local terms energy: -314.819805 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -91.285 Dist. restrs. and SS energy: -206.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1149.629991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.629991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.645178 (E_RNA) where: Base-Base interactions energy: -643.355 where: short stacking energy: -254.207 Base-Backbone interact. energy: -0.348 local terms energy: -298.942425 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1105.234378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.234378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.434378 (E_RNA) where: Base-Base interactions energy: -613.636 where: short stacking energy: -247.455 Base-Backbone interact. energy: -1.575 local terms energy: -281.222945 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -75.139 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1040.967224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.967224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.466920 (E_RNA) where: Base-Base interactions energy: -589.388 where: short stacking energy: -230.948 Base-Backbone interact. energy: 1.747 local terms energy: -251.825462 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: -201.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1041.219192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.219192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.263301 (E_RNA) where: Base-Base interactions energy: -556.757 where: short stacking energy: -220.539 Base-Backbone interact. energy: -1.111 local terms energy: -276.395313 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: -206.956 (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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1022.781447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.781447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.804008 (E_RNA) where: Base-Base interactions energy: -559.944 where: short stacking energy: -221.969 Base-Backbone interact. energy: -1.953 local terms energy: -253.906669 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: -206.977 (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: 62 Temperature: 1.350000 Total energy: -1042.975248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.975248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.853507 (E_RNA) where: Base-Base interactions energy: -592.617 where: short stacking energy: -216.417 Base-Backbone interact. energy: -0.782 local terms energy: -244.454696 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: -205.122 (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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1267.928540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.928540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.936786 (E_RNA) where: Base-Base interactions energy: -735.816 where: short stacking energy: -320.163 Base-Backbone interact. energy: -1.557 local terms energy: -323.563582 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -94.900 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1252.839665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.839665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.039665 (E_RNA) where: Base-Base interactions energy: -736.937 where: short stacking energy: -288.745 Base-Backbone interact. energy: -1.559 local terms energy: -305.543580 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -75.218 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1157.597550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.597550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.797550 (E_RNA) where: Base-Base interactions energy: -657.328 where: short stacking energy: -274.316 Base-Backbone interact. energy: -1.341 local terms energy: -290.129069 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -80.544 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1180.380046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.380046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.081187 (E_RNA) where: Base-Base interactions energy: -675.831 where: short stacking energy: -280.258 Base-Backbone interact. energy: -1.128 local terms energy: -300.122570 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -85.971 Dist. restrs. and SS energy: -203.299 (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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1154.139695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.139695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.992239 (E_RNA) where: Base-Base interactions energy: -660.342 where: short stacking energy: -271.468 Base-Backbone interact. energy: -1.183 local terms energy: -287.466997 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: -205.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1097.263600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.263600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.972398 (E_RNA) where: Base-Base interactions energy: -605.789 where: short stacking energy: -247.737 Base-Backbone interact. energy: -2.668 local terms energy: -285.515986 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -74.483 Dist. restrs. and SS energy: -203.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1047.588343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.588343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.367175 (E_RNA) where: Base-Base interactions energy: -582.043 where: short stacking energy: -248.534 Base-Backbone interact. energy: 2.439 local terms energy: -264.762842 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: -203.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1052.200963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.200963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.004671 (E_RNA) where: Base-Base interactions energy: -592.167 where: short stacking energy: -242.865 Base-Backbone interact. energy: 0.843 local terms energy: -255.680831 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: -205.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1017.203767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.203767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.016091 (E_RNA) where: Base-Base interactions energy: -571.869 where: short stacking energy: -223.760 Base-Backbone interact. energy: -0.433 local terms energy: -239.713924 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -64.167 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1023.220405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.220405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.705971 (E_RNA) where: Base-Base interactions energy: -583.845 where: short stacking energy: -232.266 Base-Backbone interact. energy: -1.089 local terms energy: -236.772150 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -59.289 Dist. restrs. and SS energy: -201.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1277.047507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.047507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.411437 (E_RNA) where: Base-Base interactions energy: -743.782 where: short stacking energy: -322.362 Base-Backbone interact. energy: 0.423 local terms energy: -334.052140 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -49.901 tors. eta vs tors. theta energy: -95.149 Dist. restrs. and SS energy: -199.636 (S_DIST_RNA) chem. 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: -1233.703088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.703088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.903088 (E_RNA) where: Base-Base interactions energy: -723.087 where: short stacking energy: -283.948 Base-Backbone interact. energy: -0.811 local terms energy: -301.004264 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1191.881049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.881049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.545195 (E_RNA) where: Base-Base interactions energy: -679.941 where: short stacking energy: -292.866 Base-Backbone interact. energy: -0.873 local terms energy: -307.730639 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -88.540 Dist. restrs. and SS energy: -203.336 (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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1187.205072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.205072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.231244 (E_RNA) where: Base-Base interactions energy: -687.814 where: short stacking energy: -281.583 Base-Backbone interact. energy: 0.100 local terms energy: -292.517748 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -86.979 Dist. restrs. and SS energy: -206.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1157.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.484076 (E_RNA) where: Base-Base interactions energy: -645.957 where: short stacking energy: -270.201 Base-Backbone interact. energy: -1.117 local terms energy: -307.410036 where: bonds (distance) C4'-P energy: -64.868 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -81.209 Dist. restrs. and SS energy: -203.365 (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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1095.387712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.387712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.219614 (E_RNA) where: Base-Base interactions energy: -621.716 where: short stacking energy: -255.292 Base-Backbone interact. energy: 1.521 local terms energy: -270.023984 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -205.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1060.267996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.267996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.331708 (E_RNA) where: Base-Base interactions energy: -615.772 where: short stacking energy: -231.403 Base-Backbone interact. energy: 3.703 local terms energy: -250.262316 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: -197.936 (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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1062.207699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.207699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.915216 (E_RNA) where: Base-Base interactions energy: -604.569 where: short stacking energy: -237.031 Base-Backbone interact. energy: 0.796 local terms energy: -255.142365 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -71.623 Dist. restrs. and SS energy: -203.292 (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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1047.841224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.841224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.534581 (E_RNA) where: Base-Base interactions energy: -593.660 where: short stacking energy: -240.986 Base-Backbone interact. energy: -1.902 local terms energy: -248.973098 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: -203.307 (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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1022.788522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.788522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.607654 (E_RNA) where: Base-Base interactions energy: -572.135 where: short stacking energy: -225.005 Base-Backbone interact. energy: 1.496 local terms energy: -246.968372 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: -205.181 (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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1293.662354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.662354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.862354 (E_RNA) where: Base-Base interactions energy: -763.779 where: short stacking energy: -311.798 Base-Backbone interact. energy: -0.725 local terms energy: -320.358437 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -72.934 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -92.184 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1232.050782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.050782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.250782 (E_RNA) where: Base-Base interactions energy: -708.152 where: short stacking energy: -290.535 Base-Backbone interact. energy: -1.283 local terms energy: -313.816098 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -71.167 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -77.392 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1201.563145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.563145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.443428 (E_RNA) where: Base-Base interactions energy: -684.260 where: short stacking energy: -293.292 Base-Backbone interact. energy: -0.360 local terms energy: -311.823275 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -89.944 Dist. restrs. and SS energy: -205.120 (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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1203.168437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.168437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.368437 (E_RNA) where: Base-Base interactions energy: -681.857 where: short stacking energy: -276.008 Base-Backbone interact. energy: -1.024 local terms energy: -311.487380 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -68.383 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -83.572 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1132.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.122389 (E_RNA) where: Base-Base interactions energy: -652.143 where: short stacking energy: -279.031 Base-Backbone interact. energy: -2.494 local terms energy: -276.485246 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -80.284 Dist. restrs. and SS energy: -201.528 (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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1112.051009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.051009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.405596 (E_RNA) where: Base-Base interactions energy: -629.813 where: short stacking energy: -265.474 Base-Backbone interact. energy: 2.154 local terms energy: -284.746777 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -66.651 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: -199.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1064.004928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.004928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.582604 (E_RNA) where: Base-Base interactions energy: -605.413 where: short stacking energy: -240.367 Base-Backbone interact. energy: -1.395 local terms energy: -255.774132 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: -201.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1066.596728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.596728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.886871 (E_RNA) where: Base-Base interactions energy: -585.751 where: short stacking energy: -239.853 Base-Backbone interact. energy: -1.326 local terms energy: -279.810514 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -72.196 Dist. restrs. and SS energy: -199.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1020.709158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.709158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.577719 (E_RNA) where: Base-Base interactions energy: -587.646 where: short stacking energy: -227.484 Base-Backbone interact. energy: 2.354 local terms energy: -230.286195 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: -205.131 (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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1053.288422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.288422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.581520 (E_RNA) where: Base-Base interactions energy: -578.040 where: short stacking energy: -217.403 Base-Backbone interact. energy: -0.195 local terms energy: -275.346620 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: -199.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1255.605467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.605467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.805467 (E_RNA) where: Base-Base interactions energy: -731.540 where: short stacking energy: -298.485 Base-Backbone interact. energy: 2.775 local terms energy: -318.040263 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -70.745 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -85.930 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1249.203276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.203276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.403276 (E_RNA) where: Base-Base interactions energy: -725.288 where: short stacking energy: -299.331 Base-Backbone interact. energy: 1.195 local terms energy: -316.310098 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -88.222 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1218.896811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.896811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.065309 (E_RNA) where: Base-Base interactions energy: -698.027 where: short stacking energy: -269.566 Base-Backbone interact. energy: -2.536 local terms energy: -311.503183 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -83.621 Dist. restrs. and SS energy: -206.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1189.225574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.225574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.235469 (E_RNA) where: Base-Base interactions energy: -669.148 where: short stacking energy: -302.568 Base-Backbone interact. energy: -1.007 local terms energy: -312.081179 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1138.468083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.468083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.470179 (E_RNA) where: Base-Base interactions energy: -633.553 where: short stacking energy: -248.364 Base-Backbone interact. energy: -0.412 local terms energy: -297.505683 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1117.580584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.580584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.206232 (E_RNA) where: Base-Base interactions energy: -620.765 where: short stacking energy: -258.901 Base-Backbone interact. energy: -0.981 local terms energy: -292.460084 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -203.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1074.270624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.270624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.300819 (E_RNA) where: Base-Base interactions energy: -607.371 where: short stacking energy: -240.133 Base-Backbone interact. energy: -0.834 local terms energy: -259.095032 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -68.046 Dist. restrs. and SS energy: -206.970 (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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1057.699514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.699514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.524690 (E_RNA) where: Base-Base interactions energy: -573.336 where: short stacking energy: -235.801 Base-Backbone interact. energy: -1.472 local terms energy: -277.716168 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -67.313 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: -205.175 (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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1042.908222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.908222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.728561 (E_RNA) where: Base-Base interactions energy: -602.183 where: short stacking energy: -246.186 Base-Backbone interact. energy: -0.437 local terms energy: -235.108402 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: -205.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1003.643445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.643445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.484096 (E_RNA) where: Base-Base interactions energy: -567.127 where: short stacking energy: -212.577 Base-Backbone interact. energy: 0.465 local terms energy: -231.821831 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1265.184550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.184550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.193760 (E_RNA) where: Base-Base interactions energy: -732.561 where: short stacking energy: -288.247 Base-Backbone interact. energy: 2.509 local terms energy: -328.142498 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -74.741 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1287.052386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.052386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.913406 (E_RNA) where: Base-Base interactions energy: -750.961 where: short stacking energy: -297.933 Base-Backbone interact. energy: -1.920 local terms energy: -329.032469 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: -205.139 (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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1204.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.677550 (E_RNA) where: Base-Base interactions energy: -688.836 where: short stacking energy: -276.529 Base-Backbone interact. energy: -1.674 local terms energy: -309.167076 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -72.863 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1178.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.794276 (E_RNA) where: Base-Base interactions energy: -670.772 where: short stacking energy: -294.657 Base-Backbone interact. energy: -0.383 local terms energy: -302.639380 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -90.249 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1151.507059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.507059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.335049 (E_RNA) where: Base-Base interactions energy: -664.656 where: short stacking energy: -255.027 Base-Backbone interact. energy: -0.860 local terms energy: -280.818234 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -81.564 Dist. restrs. and SS energy: -205.172 (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: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1113.947915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.947915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.953333 (E_RNA) where: Base-Base interactions energy: -640.772 where: short stacking energy: -272.254 Base-Backbone interact. energy: 2.266 local terms energy: -268.447696 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1088.217818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.217818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.226642 (E_RNA) where: Base-Base interactions energy: -618.186 where: short stacking energy: -256.921 Base-Backbone interact. energy: -1.174 local terms energy: -261.866899 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1105.041736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.041736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.387784 (E_RNA) where: Base-Base interactions energy: -623.683 where: short stacking energy: -247.720 Base-Backbone interact. energy: -0.356 local terms energy: -281.349386 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -83.964 Dist. restrs. and SS energy: -199.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1043.098172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.098172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.737645 (E_RNA) where: Base-Base interactions energy: -582.094 where: short stacking energy: -244.970 Base-Backbone interact. energy: -0.208 local terms energy: -257.435891 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: -203.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1007.157886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.157886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.987983 (E_RNA) where: Base-Base interactions energy: -562.922 where: short stacking energy: -220.212 Base-Backbone interact. energy: -0.381 local terms energy: -238.684392 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: -205.170 (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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1275.404948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.404948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.604948 (E_RNA) where: Base-Base interactions energy: -735.776 where: short stacking energy: -300.236 Base-Backbone interact. energy: 0.328 local terms energy: -331.157048 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -87.921 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1217.432552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.432552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.304554 (E_RNA) where: Base-Base interactions energy: -698.352 where: short stacking energy: -282.613 Base-Backbone interact. energy: -1.056 local terms energy: -312.896790 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -79.277 Dist. restrs. and SS energy: -205.128 (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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1207.585933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.585933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.228962 (E_RNA) where: Base-Base interactions energy: -699.293 where: short stacking energy: -295.201 Base-Backbone interact. energy: -0.325 local terms energy: -304.611029 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -83.724 Dist. restrs. and SS energy: -203.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1182.969463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.969463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.010989 (E_RNA) where: Base-Base interactions energy: -656.804 where: short stacking energy: -278.276 Base-Backbone interact. energy: -1.526 local terms energy: -317.680506 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -49.037 tors. eta vs tors. theta energy: -85.762 Dist. restrs. and SS energy: -206.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1156.482101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.482101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.150334 (E_RNA) where: Base-Base interactions energy: -665.271 where: short stacking energy: -268.552 Base-Backbone interact. energy: -2.018 local terms energy: -285.861235 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: -203.332 (S_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: 68 Temperature: 1.150000 Total energy: -1135.043310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.043310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.700528 (E_RNA) where: Base-Base interactions energy: -658.370 where: short stacking energy: -256.730 Base-Backbone interact. energy: -0.321 local terms energy: -273.009698 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -74.228 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1116.696344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.696344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.207125 (E_RNA) where: Base-Base interactions energy: -646.896 where: short stacking energy: -241.604 Base-Backbone interact. energy: -0.678 local terms energy: -267.633305 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -60.319 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -68.109 Dist. restrs. and SS energy: -201.489 (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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1076.379229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.379229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.394818 (E_RNA) where: Base-Base interactions energy: -611.051 where: short stacking energy: -238.503 Base-Backbone interact. energy: -1.202 local terms energy: -257.141529 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: -206.984 (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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1033.186799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.186799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.902470 (E_RNA) where: Base-Base interactions energy: -565.392 where: short stacking energy: -237.729 Base-Backbone interact. energy: -2.060 local terms energy: -262.451192 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: -203.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -989.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.456476 (E_RNA) where: Base-Base interactions energy: -549.902 where: short stacking energy: -216.166 Base-Backbone interact. energy: -0.579 local terms energy: -233.975665 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: -205.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1282.476921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.476921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.479653 (E_RNA) where: Base-Base interactions energy: -763.210 where: short stacking energy: -307.610 Base-Backbone interact. energy: -0.487 local terms energy: -311.782750 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -84.754 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1224.171644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.171644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.981383 (E_RNA) where: Base-Base interactions energy: -701.614 where: short stacking energy: -300.119 Base-Backbone interact. energy: -1.604 local terms energy: -315.763441 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -92.632 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1194.108953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.108953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.976356 (E_RNA) where: Base-Base interactions energy: -691.478 where: short stacking energy: -267.919 Base-Backbone interact. energy: -2.779 local terms energy: -294.719337 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: -205.133 (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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1173.037150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.037150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.893795 (E_RNA) where: Base-Base interactions energy: -669.640 where: short stacking energy: -271.498 Base-Backbone interact. energy: -0.707 local terms energy: -297.546639 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -68.493 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -74.697 Dist. restrs. and SS energy: -205.143 (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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1138.713300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.713300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.726558 (E_RNA) where: Base-Base interactions energy: -644.770 where: short stacking energy: -269.451 Base-Backbone interact. energy: -1.731 local terms energy: -285.225248 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -65.422 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -81.637 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1139.436796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.436796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.333944 (E_RNA) where: Base-Base interactions energy: -631.927 where: short stacking energy: -272.772 Base-Backbone interact. energy: -0.366 local terms energy: -302.041316 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -73.836 Dist. restrs. and SS energy: -205.103 (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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1117.443311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.443311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.125286 (E_RNA) where: Base-Base interactions energy: -639.019 where: short stacking energy: -267.029 Base-Backbone interact. energy: 2.821 local terms energy: -277.927054 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -78.431 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1054.466335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.466335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.949462 (E_RNA) where: Base-Base interactions energy: -591.438 where: short stacking energy: -241.138 Base-Backbone interact. energy: -1.413 local terms energy: -260.098969 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: -201.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1060.594306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.594306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.208434 (E_RNA) where: Base-Base interactions energy: -579.276 where: short stacking energy: -233.558 Base-Backbone interact. energy: 1.101 local terms energy: -279.033916 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -48.381 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: -203.386 (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: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -980.828086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.496037 (E_RNA) where: Base-Base interactions energy: -569.793 where: short stacking energy: -218.204 Base-Backbone interact. energy: 0.912 local terms energy: -208.614893 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: -203.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1282.634842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.634842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.834842 (E_RNA) where: Base-Base interactions energy: -756.350 where: short stacking energy: -314.809 Base-Backbone interact. energy: -0.846 local terms energy: -316.639008 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1227.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.966076 (E_RNA) where: Base-Base interactions energy: -689.156 where: short stacking energy: -288.682 Base-Backbone interact. energy: -2.581 local terms energy: -330.229023 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: -205.183 (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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1214.428155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.428155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.628155 (E_RNA) where: Base-Base interactions energy: -711.167 where: short stacking energy: -289.156 Base-Backbone interact. energy: 0.646 local terms energy: -295.107446 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -68.061 flat angles C4'-P-C4' energy: -69.944 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -78.811 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1162.516509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.516509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.201994 (E_RNA) where: Base-Base interactions energy: -650.855 where: short stacking energy: -273.895 Base-Backbone interact. energy: -0.847 local terms energy: -307.499919 where: bonds (distance) C4'-P energy: -58.390 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: -203.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1164.374287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.374287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.389508 (E_RNA) where: Base-Base interactions energy: -653.285 where: short stacking energy: -264.051 Base-Backbone interact. energy: -0.296 local terms energy: -303.808287 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -87.261 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1133.384230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.384230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.206349 (E_RNA) where: Base-Base interactions energy: -639.429 where: short stacking energy: -255.895 Base-Backbone interact. energy: -0.565 local terms energy: -288.212039 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. 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: -1089.567963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.567963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.405785 (E_RNA) where: Base-Base interactions energy: -614.185 where: short stacking energy: -249.124 Base-Backbone interact. energy: -0.259 local terms energy: -269.962033 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: -205.162 (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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1040.132288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.132288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.759331 (E_RNA) where: Base-Base interactions energy: -591.447 where: short stacking energy: -227.976 Base-Backbone interact. energy: -1.806 local terms energy: -243.506947 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: -203.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1060.765157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.765157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.672604 (E_RNA) where: Base-Base interactions energy: -593.950 where: short stacking energy: -228.707 Base-Backbone interact. energy: 0.368 local terms energy: -262.090943 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: -205.093 (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: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -985.850376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.850376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.154023 (E_RNA) where: Base-Base interactions energy: -542.500 where: short stacking energy: -206.938 Base-Backbone interact. energy: -1.972 local terms energy: -241.681136 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: -199.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1263.562740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.562740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.576099 (E_RNA) where: Base-Base interactions energy: -734.273 where: short stacking energy: -300.614 Base-Backbone interact. energy: 1.377 local terms energy: -323.680026 where: bonds (distance) C4'-P energy: -68.472 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -83.665 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1236.526383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.526383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.726383 (E_RNA) where: Base-Base interactions energy: -722.059 where: short stacking energy: -279.867 Base-Backbone interact. energy: -2.998 local terms energy: -302.669144 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -81.245 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1196.855089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.855089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.055089 (E_RNA) where: Base-Base interactions energy: -680.258 where: short stacking energy: -288.526 Base-Backbone interact. energy: -2.272 local terms energy: -305.524678 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1156.582398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.582398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.415136 (E_RNA) where: Base-Base interactions energy: -646.652 where: short stacking energy: -268.428 Base-Backbone interact. energy: -0.828 local terms energy: -303.935353 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -83.273 Dist. restrs. and SS energy: -205.167 (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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1152.015397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.015397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.034154 (E_RNA) where: Base-Base interactions energy: -640.521 where: short stacking energy: -290.221 Base-Backbone interact. energy: -1.104 local terms energy: -303.408831 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: -206.981 (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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1134.746469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.746469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.587820 (E_RNA) where: Base-Base interactions energy: -644.688 where: short stacking energy: -274.533 Base-Backbone interact. energy: -0.735 local terms energy: -284.164552 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1071.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.280073 (E_RNA) where: Base-Base interactions energy: -591.489 where: short stacking energy: -232.761 Base-Backbone interact. energy: -3.129 local terms energy: -280.661746 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: -196.052 (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: 71 Temperature: 1.250000 Total energy: -1098.590535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.590535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.292519 (E_RNA) where: Base-Base interactions energy: -625.795 where: short stacking energy: -257.987 Base-Backbone interact. energy: -1.415 local terms energy: -268.082565 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: -203.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1029.374023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.374023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.718945 (E_RNA) where: Base-Base interactions energy: -566.433 where: short stacking energy: -218.496 Base-Backbone interact. energy: -1.535 local terms energy: -261.751229 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: -199.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1006.821871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.821871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.490847 (E_RNA) where: Base-Base interactions energy: -558.002 where: short stacking energy: -216.495 Base-Backbone interact. energy: -0.489 local terms energy: -244.999259 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: -203.331 (S_DIST_RNA) chem. 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: -1264.392038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.392038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.592038 (E_RNA) where: Base-Base interactions energy: -731.449 where: short stacking energy: -286.401 Base-Backbone interact. energy: -3.036 local terms energy: -321.107556 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1235.777043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.777043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.846771 (E_RNA) where: Base-Base interactions energy: -729.487 where: short stacking energy: -295.711 Base-Backbone interact. energy: -0.607 local terms energy: -298.752880 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: -206.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1198.118654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.118654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.155100 (E_RNA) where: Base-Base interactions energy: -683.558 where: short stacking energy: -287.989 Base-Backbone interact. energy: -1.647 local terms energy: -305.949929 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -88.326 Dist. restrs. and SS energy: -206.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1174.235139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.235139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.435139 (E_RNA) where: Base-Base interactions energy: -661.481 where: short stacking energy: -280.512 Base-Backbone interact. energy: -0.711 local terms energy: -303.243343 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -83.062 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1172.260578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.260578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.074705 (E_RNA) where: Base-Base interactions energy: -704.037 where: short stacking energy: -280.121 Base-Backbone interact. energy: -1.523 local terms energy: -261.514346 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1114.308636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.308636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.133024 (E_RNA) where: Base-Base interactions energy: -631.595 where: short stacking energy: -265.554 Base-Backbone interact. energy: -1.759 local terms energy: -275.778745 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -78.691 Dist. restrs. and SS energy: -205.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1108.041790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.041790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.878648 (E_RNA) where: Base-Base interactions energy: -624.521 where: short stacking energy: -253.260 Base-Backbone interact. energy: -0.112 local terms energy: -278.245560 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: -205.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1089.844744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.844744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.218686 (E_RNA) where: Base-Base interactions energy: -617.794 where: short stacking energy: -245.609 Base-Backbone interact. energy: -0.236 local terms energy: -272.188774 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: -199.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1035.679701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.679701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.819023 (E_RNA) where: Base-Base interactions energy: -576.605 where: short stacking energy: -226.574 Base-Backbone interact. energy: 0.666 local terms energy: -261.880455 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: -197.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1044.304033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.304033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.475683 (E_RNA) where: Base-Base interactions energy: -576.035 where: short stacking energy: -226.327 Base-Backbone interact. energy: 0.136 local terms energy: -270.576347 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -68.603 Dist. restrs. and SS energy: -197.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1260.652089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.652089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.681478 (E_RNA) where: Base-Base interactions energy: -732.123 where: short stacking energy: -291.277 Base-Backbone interact. energy: -0.675 local terms energy: -320.883462 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -84.428 Dist. restrs. and SS energy: -206.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1232.267721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.267721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.160967 (E_RNA) where: Base-Base interactions energy: -735.970 where: short stacking energy: -311.305 Base-Backbone interact. energy: -0.078 local terms energy: -291.112887 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -81.931 Dist. restrs. and SS energy: -205.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1200.308818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.308818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.973034 (E_RNA) where: Base-Base interactions energy: -684.165 where: short stacking energy: -270.730 Base-Backbone interact. energy: -0.976 local terms energy: -311.832405 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -83.257 Dist. restrs. and SS energy: -203.336 (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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1166.095384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.095384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.928253 (E_RNA) where: Base-Base interactions energy: -660.786 where: short stacking energy: -285.059 Base-Backbone interact. energy: -0.626 local terms energy: -307.516835 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -79.923 Dist. restrs. and SS energy: -197.167 (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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1136.197792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.197792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.207535 (E_RNA) where: Base-Base interactions energy: -662.619 where: short stacking energy: -261.239 Base-Backbone interact. energy: -1.611 local terms energy: -264.977994 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1129.553417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.553417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.107153 (E_RNA) where: Base-Base interactions energy: -662.096 where: short stacking energy: -279.307 Base-Backbone interact. energy: -1.078 local terms energy: -264.933588 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -81.439 Dist. restrs. and SS energy: -201.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1122.588942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.588942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.452516 (E_RNA) where: Base-Base interactions energy: -629.142 where: short stacking energy: -269.241 Base-Backbone interact. energy: 0.483 local terms energy: -288.793973 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1069.239478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.239478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.779267 (E_RNA) where: Base-Base interactions energy: -616.999 where: short stacking energy: -248.216 Base-Backbone interact. energy: -0.645 local terms energy: -254.135190 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: -197.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1045.130852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.130852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.330852 (E_RNA) where: Base-Base interactions energy: -576.385 where: short stacking energy: -230.664 Base-Backbone interact. energy: -0.132 local terms energy: -259.813763 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1001.837842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.837842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.676075 (E_RNA) where: Base-Base interactions energy: -566.828 where: short stacking energy: -211.940 Base-Backbone interact. energy: 2.349 local terms energy: -232.196881 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: -205.162 (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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1254.809180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.809180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.825470 (E_RNA) where: Base-Base interactions energy: -726.578 where: short stacking energy: -291.802 Base-Backbone interact. energy: -1.533 local terms energy: -319.714589 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -70.432 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -83.450 Dist. restrs. and SS energy: -206.984 (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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1236.632938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.632938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.832938 (E_RNA) where: Base-Base interactions energy: -721.601 where: short stacking energy: -288.352 Base-Backbone interact. energy: -1.967 local terms energy: -304.264787 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1214.795314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.795314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.801896 (E_RNA) where: Base-Base interactions energy: -701.202 where: short stacking energy: -294.276 Base-Backbone interact. energy: -0.494 local terms energy: -306.105881 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -48.096 tors. eta vs tors. theta energy: -93.849 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1166.273719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.273719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.092116 (E_RNA) where: Base-Base interactions energy: -670.360 where: short stacking energy: -283.853 Base-Backbone interact. energy: 0.666 local terms energy: -291.397497 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -82.246 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1160.060294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.060294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.080040 (E_RNA) where: Base-Base interactions energy: -658.021 where: short stacking energy: -271.980 Base-Backbone interact. energy: -1.431 local terms energy: -293.628625 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -67.747 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: -206.980 (S_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: 74 Temperature: 1.150000 Total energy: -1144.091270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.091270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.964063 (E_RNA) where: Base-Base interactions energy: -646.022 where: short stacking energy: -283.323 Base-Backbone interact. energy: -0.611 local terms energy: -292.331037 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -62.724 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: -205.127 (S_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: 74 Temperature: 1.200000 Total energy: -1131.371633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.371633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.718264 (E_RNA) where: Base-Base interactions energy: -645.299 where: short stacking energy: -265.338 Base-Backbone interact. energy: -2.422 local terms energy: -283.997280 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -81.221 Dist. restrs. and SS energy: -199.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1066.245608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.245608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.560837 (E_RNA) where: Base-Base interactions energy: -592.401 where: short stacking energy: -238.540 Base-Backbone interact. energy: -1.254 local terms energy: -267.906242 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: -204.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1039.976756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.976756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.662463 (E_RNA) where: Base-Base interactions energy: -585.728 where: short stacking energy: -231.254 Base-Backbone interact. energy: -1.206 local terms energy: -249.728443 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: -203.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1017.000516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.000516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.200516 (E_RNA) where: Base-Base interactions energy: -550.106 where: short stacking energy: -217.436 Base-Backbone interact. energy: 0.942 local terms energy: -259.037253 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1251.516408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.516408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.405520 (E_RNA) where: Base-Base interactions energy: -761.629 where: short stacking energy: -300.430 Base-Backbone interact. energy: -0.164 local terms energy: -284.612575 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -80.698 Dist. restrs. and SS energy: -205.111 (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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1221.647368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.647368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.302457 (E_RNA) where: Base-Base interactions energy: -710.575 where: short stacking energy: -311.725 Base-Backbone interact. energy: -0.788 local terms energy: -306.939830 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -97.847 Dist. restrs. and SS energy: -203.345 (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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1206.157597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.157597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.194492 (E_RNA) where: Base-Base interactions energy: -713.765 where: short stacking energy: -281.910 Base-Backbone interact. energy: 0.263 local terms energy: -285.692251 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -79.995 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1180.803598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.803598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.668531 (E_RNA) where: Base-Base interactions energy: -682.544 where: short stacking energy: -284.426 Base-Backbone interact. energy: -0.856 local terms energy: -292.268757 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -81.700 Dist. restrs. and SS energy: -205.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1158.454019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.454019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.468060 (E_RNA) where: Base-Base interactions energy: -645.943 where: short stacking energy: -273.547 Base-Backbone interact. energy: -0.090 local terms energy: -305.435009 where: bonds (distance) C4'-P energy: -59.586 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -66.070 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1147.797775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.797775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.654643 (E_RNA) where: Base-Base interactions energy: -659.530 where: short stacking energy: -270.113 Base-Backbone interact. energy: 1.678 local terms energy: -284.802927 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: -205.143 (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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1101.536359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.536359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.537600 (E_RNA) where: Base-Base interactions energy: -620.466 where: short stacking energy: -253.063 Base-Backbone interact. energy: 4.257 local terms energy: -278.329197 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -70.507 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1047.954370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.954370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.481358 (E_RNA) where: Base-Base interactions energy: -600.908 where: short stacking energy: -244.825 Base-Backbone interact. energy: -0.488 local terms energy: -245.084959 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: -201.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1055.558979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.558979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.248560 (E_RNA) where: Base-Base interactions energy: -608.758 where: short stacking energy: -240.844 Base-Backbone interact. energy: -2.011 local terms energy: -241.480259 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -74.497 Dist. restrs. and SS energy: -203.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1010.327673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.327673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.857096 (E_RNA) where: Base-Base interactions energy: -576.882 where: short stacking energy: -225.827 Base-Backbone interact. energy: -0.511 local terms energy: -231.463952 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: -201.471 (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: 76 Temperature: 0.900000 Total energy: -1263.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.239212 (E_RNA) where: Base-Base interactions energy: -737.247 where: short stacking energy: -310.232 Base-Backbone interact. energy: -1.401 local terms energy: -315.591016 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -72.947 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -87.622 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1231.993831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.993831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.193831 (E_RNA) where: Base-Base interactions energy: -718.273 where: short stacking energy: -293.691 Base-Backbone interact. energy: -1.282 local terms energy: -303.638963 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -86.312 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1209.996165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.996165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.452304 (E_RNA) where: Base-Base interactions energy: -699.963 where: short stacking energy: -290.352 Base-Backbone interact. energy: -1.109 local terms energy: -307.380211 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -85.126 Dist. restrs. and SS energy: -201.544 (S_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: 76 Temperature: 1.050000 Total energy: -1201.613416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.613416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.263782 (E_RNA) where: Base-Base interactions energy: -678.831 where: short stacking energy: -282.118 Base-Backbone interact. energy: -0.634 local terms energy: -318.798756 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -86.617 Dist. restrs. and SS energy: -203.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1152.504793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.504793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.558669 (E_RNA) where: Base-Base interactions energy: -646.277 where: short stacking energy: -264.259 Base-Backbone interact. energy: -0.215 local terms energy: -299.067333 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: -206.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1167.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.212640 (E_RNA) where: Base-Base interactions energy: -658.261 where: short stacking energy: -288.749 Base-Backbone interact. energy: -0.996 local terms energy: -300.955225 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -64.046 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: -206.961 (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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1139.316579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.316579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.361075 (E_RNA) where: Base-Base interactions energy: -638.657 where: short stacking energy: -268.584 Base-Backbone interact. energy: -1.073 local terms energy: -292.630211 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: -206.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1067.994158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.994158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.182344 (E_RNA) where: Base-Base interactions energy: -598.564 where: short stacking energy: -235.379 Base-Backbone interact. energy: 2.125 local terms energy: -266.743666 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: -204.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1062.154569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.154569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.444730 (E_RNA) where: Base-Base interactions energy: -585.480 where: short stacking energy: -238.708 Base-Backbone interact. energy: -0.893 local terms energy: -276.071210 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: -199.710 (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: 76 Temperature: 1.350000 Total energy: -1012.591013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.591013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.400589 (E_RNA) where: Base-Base interactions energy: -560.357 where: short stacking energy: -219.041 Base-Backbone interact. energy: -0.848 local terms energy: -246.195734 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1267.123581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.123581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.133149 (E_RNA) where: Base-Base interactions energy: -723.461 where: short stacking energy: -294.251 Base-Backbone interact. energy: -2.190 local terms energy: -334.482012 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -97.195 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1237.463681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.463681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.470530 (E_RNA) where: Base-Base interactions energy: -720.265 where: short stacking energy: -294.847 Base-Backbone interact. energy: 2.509 local terms energy: -312.714020 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -64.243 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -84.790 Dist. restrs. and SS energy: -206.993 (S_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: 77 Temperature: 1.000000 Total energy: -1223.435993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.435993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.635993 (E_RNA) where: Base-Base interactions energy: -705.247 where: short stacking energy: -284.319 Base-Backbone interact. energy: -1.001 local terms energy: -308.388199 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -58.824 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -81.718 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1171.951061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.951061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.032440 (E_RNA) where: Base-Base interactions energy: -667.137 where: short stacking energy: -276.955 Base-Backbone interact. energy: 0.522 local terms energy: -298.417658 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: -206.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1152.349930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.349930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.357167 (E_RNA) where: Base-Base interactions energy: -652.300 where: short stacking energy: -268.555 Base-Backbone interact. energy: -1.305 local terms energy: -291.752246 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -82.134 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1160.721663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.721663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.731270 (E_RNA) where: Base-Base interactions energy: -665.649 where: short stacking energy: -263.859 Base-Backbone interact. energy: -3.197 local terms energy: -284.884893 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -83.860 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1121.272659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.272659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.938894 (E_RNA) where: Base-Base interactions energy: -632.250 where: short stacking energy: -270.234 Base-Backbone interact. energy: -1.629 local terms energy: -284.060070 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -85.732 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1098.688427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.688427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.214592 (E_RNA) where: Base-Base interactions energy: -628.778 where: short stacking energy: -255.540 Base-Backbone interact. energy: -1.470 local terms energy: -266.966686 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: -201.474 (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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1051.825404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.825404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.025404 (E_RNA) where: Base-Base interactions energy: -587.789 where: short stacking energy: -255.014 Base-Backbone interact. energy: 0.227 local terms energy: -255.463193 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -80.461 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -996.733249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.733249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.362483 (E_RNA) where: Base-Base interactions energy: -571.848 where: short stacking energy: -235.227 Base-Backbone interact. energy: 1.116 local terms energy: -222.630498 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -69.780 Dist. restrs. and SS energy: -203.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1277.841350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.841350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.740167 (E_RNA) where: Base-Base interactions energy: -740.778 where: short stacking energy: -289.484 Base-Backbone interact. energy: -0.632 local terms energy: -331.330221 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -89.733 Dist. restrs. and SS energy: -205.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1250.069356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.069356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.872544 (E_RNA) where: Base-Base interactions energy: -720.704 where: short stacking energy: -307.195 Base-Backbone interact. energy: -1.287 local terms energy: -322.880664 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -69.214 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -95.273 Dist. restrs. and SS energy: -205.197 (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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1226.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.300062 (E_RNA) where: Base-Base interactions energy: -713.983 where: short stacking energy: -296.882 Base-Backbone interact. energy: -3.062 local terms energy: -304.255451 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -86.731 Dist. restrs. and SS energy: -205.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1170.067307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.067307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.094009 (E_RNA) where: Base-Base interactions energy: -657.556 where: short stacking energy: -274.934 Base-Backbone interact. energy: -1.960 local terms energy: -303.578955 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1148.249557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.249557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.900736 (E_RNA) where: Base-Base interactions energy: -665.303 where: short stacking energy: -272.790 Base-Backbone interact. energy: -1.648 local terms energy: -277.949370 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -72.044 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: -203.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1110.248030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.248030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.256794 (E_RNA) where: Base-Base interactions energy: -624.813 where: short stacking energy: -246.833 Base-Backbone interact. energy: 1.257 local terms energy: -279.700662 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -68.286 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1125.815218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.815218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.015218 (E_RNA) where: Base-Base interactions energy: -651.177 where: short stacking energy: -266.169 Base-Backbone interact. energy: 0.991 local terms energy: -266.829881 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -80.141 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1099.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.616641 (E_RNA) where: Base-Base interactions energy: -636.537 where: short stacking energy: -259.120 Base-Backbone interact. energy: -0.527 local terms energy: -255.552318 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1061.176197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.176197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.198690 (E_RNA) where: Base-Base interactions energy: -612.910 where: short stacking energy: -238.301 Base-Backbone interact. energy: -0.050 local terms energy: -241.239011 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1008.055331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.055331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.770251 (E_RNA) where: Base-Base interactions energy: -556.653 where: short stacking energy: -224.552 Base-Backbone interact. energy: -0.443 local terms energy: -247.674054 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: -203.285 (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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1253.948117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.948117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.792162 (E_RNA) where: Base-Base interactions energy: -725.852 where: short stacking energy: -293.339 Base-Backbone interact. energy: -0.845 local terms energy: -322.094953 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -65.450 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -91.467 Dist. restrs. and SS energy: -205.156 (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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1249.052230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.052230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.252230 (E_RNA) where: Base-Base interactions energy: -724.615 where: short stacking energy: -302.799 Base-Backbone interact. energy: -1.832 local terms energy: -313.805475 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -86.134 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1222.094053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.094053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.294053 (E_RNA) where: Base-Base interactions energy: -688.083 where: short stacking energy: -292.278 Base-Backbone interact. energy: -0.027 local terms energy: -325.183511 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -62.629 flat angles C4'-P-C4' energy: -70.039 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -87.102 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1182.241256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.241256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.081553 (E_RNA) where: Base-Base interactions energy: -675.434 where: short stacking energy: -283.950 Base-Backbone interact. energy: -0.398 local terms energy: -301.248764 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -65.804 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -83.879 Dist. restrs. and SS energy: -205.160 (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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1156.809741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.809741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.817094 (E_RNA) where: Base-Base interactions energy: -666.424 where: short stacking energy: -275.428 Base-Backbone interact. energy: -1.883 local terms energy: -281.509627 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -80.865 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1124.456804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.456804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.287166 (E_RNA) where: Base-Base interactions energy: -648.715 where: short stacking energy: -258.363 Base-Backbone interact. energy: -0.151 local terms energy: -270.420929 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -77.425 Dist. restrs. and SS energy: -205.170 (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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1089.305581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.305581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.312803 (E_RNA) where: Base-Base interactions energy: -617.198 where: short stacking energy: -254.089 Base-Backbone interact. energy: 0.187 local terms energy: -265.301809 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1070.165136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.165136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.021281 (E_RNA) where: Base-Base interactions energy: -599.959 where: short stacking energy: -229.513 Base-Backbone interact. energy: -1.454 local terms energy: -263.608358 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: -205.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1035.913721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.913721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.731434 (E_RNA) where: Base-Base interactions energy: -571.297 where: short stacking energy: -225.661 Base-Backbone interact. energy: 0.453 local terms energy: -259.886962 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1000.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.223319 (E_RNA) where: Base-Base interactions energy: -559.226 where: short stacking energy: -220.553 Base-Backbone interact. energy: -1.127 local terms energy: -238.869633 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: -201.430 (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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1245.419498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.419498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.465942 (E_RNA) where: Base-Base interactions energy: -708.696 where: short stacking energy: -284.527 Base-Backbone interact. energy: 1.536 local terms energy: -331.305638 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -90.714 Dist. restrs. and SS energy: -206.954 (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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1251.472997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.472997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.096538 (E_RNA) where: Base-Base interactions energy: -725.307 where: short stacking energy: -310.478 Base-Backbone interact. energy: -1.073 local terms energy: -321.716627 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -86.317 Dist. restrs. and SS energy: -203.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1219.945710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.945710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.788444 (E_RNA) where: Base-Base interactions energy: -701.344 where: short stacking energy: -304.833 Base-Backbone interact. energy: 0.369 local terms energy: -313.813544 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -68.177 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -91.087 Dist. restrs. and SS energy: -205.157 (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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1170.831284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.831284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.835661 (E_RNA) where: Base-Base interactions energy: -664.287 where: short stacking energy: -267.091 Base-Backbone interact. energy: -2.383 local terms energy: -297.166116 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -81.425 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1158.897485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.897485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.901459 (E_RNA) where: Base-Base interactions energy: -665.139 where: short stacking energy: -275.037 Base-Backbone interact. energy: -0.762 local terms energy: -286.000204 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -74.359 Dist. restrs. and SS energy: -206.996 (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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1111.681086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.681086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.173936 (E_RNA) where: Base-Base interactions energy: -622.916 where: short stacking energy: -251.853 Base-Backbone interact. energy: -0.403 local terms energy: -286.854143 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: -201.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1085.317223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.317223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.126507 (E_RNA) where: Base-Base interactions energy: -612.870 where: short stacking energy: -245.795 Base-Backbone interact. energy: -0.939 local terms energy: -266.317638 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: -205.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1071.212687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.212687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.880054 (E_RNA) where: Base-Base interactions energy: -598.107 where: short stacking energy: -238.712 Base-Backbone interact. energy: -0.237 local terms energy: -269.536284 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1017.951886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.951886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.416823 (E_RNA) where: Base-Base interactions energy: -575.597 where: short stacking energy: -238.355 Base-Backbone interact. energy: -1.097 local terms energy: -239.722326 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: -201.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1021.901703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.901703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.126913 (E_RNA) where: Base-Base interactions energy: -573.384 where: short stacking energy: -226.310 Base-Backbone interact. energy: 2.973 local terms energy: -253.716128 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: -197.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1256.923894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.923894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.969007 (E_RNA) where: Base-Base interactions energy: -728.857 where: short stacking energy: -290.431 Base-Backbone interact. energy: -0.936 local terms energy: -320.175264 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1260.944593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.944593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.763994 (E_RNA) where: Base-Base interactions energy: -742.140 where: short stacking energy: -314.182 Base-Backbone interact. energy: -0.157 local terms energy: -313.467013 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -96.991 Dist. restrs. and SS energy: -205.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1205.622098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.622098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.354033 (E_RNA) where: Base-Base interactions energy: -690.291 where: short stacking energy: -281.245 Base-Backbone interact. energy: -1.171 local terms energy: -310.891408 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: -203.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1192.438531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.438531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.068222 (E_RNA) where: Base-Base interactions energy: -686.796 where: short stacking energy: -288.873 Base-Backbone interact. energy: -0.985 local terms energy: -301.287734 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -86.176 Dist. restrs. and SS energy: -203.370 (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: 81 Temperature: 1.100000 Total energy: -1150.821878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.821878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.655553 (E_RNA) where: Base-Base interactions energy: -644.998 where: short stacking energy: -275.492 Base-Backbone interact. energy: -0.686 local terms energy: -299.971554 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -81.981 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1110.339146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.339146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.345514 (E_RNA) where: Base-Base interactions energy: -631.708 where: short stacking energy: -264.777 Base-Backbone interact. energy: -1.262 local terms energy: -270.375296 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -75.704 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1095.072315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.072315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.272315 (E_RNA) where: Base-Base interactions energy: -607.048 where: short stacking energy: -235.121 Base-Backbone interact. energy: 1.670 local terms energy: -280.894456 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1087.376876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.376876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.350187 (E_RNA) where: Base-Base interactions energy: -636.498 where: short stacking energy: -254.198 Base-Backbone interact. energy: 0.231 local terms energy: -257.083003 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -76.183 Dist. restrs. and SS energy: -194.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1044.909838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.909838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.733211 (E_RNA) where: Base-Base interactions energy: -572.089 where: short stacking energy: -225.888 Base-Backbone interact. energy: -0.390 local terms energy: -267.253857 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1013.129567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.129567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.583848 (E_RNA) where: Base-Base interactions energy: -581.593 where: short stacking energy: -220.042 Base-Backbone interact. energy: -3.066 local terms energy: -228.924532 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: -199.546 (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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1253.468152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.468152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.344683 (E_RNA) where: Base-Base interactions energy: -735.656 where: short stacking energy: -302.336 Base-Backbone interact. energy: -2.214 local terms energy: -310.474806 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -86.737 Dist. restrs. and SS energy: -205.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1235.662096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.662096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.862096 (E_RNA) where: Base-Base interactions energy: -702.558 where: short stacking energy: -276.005 Base-Backbone interact. energy: -1.112 local terms energy: -323.191840 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -81.264 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1199.100647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.100647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.102895 (E_RNA) where: Base-Base interactions energy: -681.073 where: short stacking energy: -278.405 Base-Backbone interact. energy: -0.620 local terms energy: -310.410499 where: bonds (distance) C4'-P energy: -66.268 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1202.270767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.270767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.766893 (E_RNA) where: Base-Base interactions energy: -698.071 where: short stacking energy: -317.412 Base-Backbone interact. energy: 0.003 local terms energy: -302.698585 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -72.045 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -94.792 Dist. restrs. and SS energy: -201.504 (S_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: 82 Temperature: 1.100000 Total energy: -1110.421202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.421202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.447552 (E_RNA) where: Base-Base interactions energy: -606.372 where: short stacking energy: -247.279 Base-Backbone interact. energy: -1.675 local terms energy: -295.400245 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: -206.974 (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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1115.260127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.260127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.460127 (E_RNA) where: Base-Base interactions energy: -627.011 where: short stacking energy: -256.853 Base-Backbone interact. energy: -1.108 local terms energy: -278.341407 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -70.225 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1081.660741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.660741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.964356 (E_RNA) where: Base-Base interactions energy: -608.749 where: short stacking energy: -250.081 Base-Backbone interact. energy: -0.200 local terms energy: -273.016003 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -74.874 Dist. restrs. and SS energy: -199.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1064.444940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.444940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.966383 (E_RNA) where: Base-Base interactions energy: -604.975 where: short stacking energy: -243.239 Base-Backbone interact. energy: -0.755 local terms energy: -257.236862 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: -201.479 (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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1041.195000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.195000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.395000 (E_RNA) where: Base-Base interactions energy: -561.235 where: short stacking energy: -222.937 Base-Backbone interact. energy: 0.510 local terms energy: -271.670858 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1026.532271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.532271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.021137 (E_RNA) where: Base-Base interactions energy: -571.919 where: short stacking energy: -220.473 Base-Backbone interact. energy: -3.280 local terms energy: -249.822153 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: -201.511 (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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1270.057689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.057689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.257689 (E_RNA) where: Base-Base interactions energy: -739.669 where: short stacking energy: -307.295 Base-Backbone interact. energy: -1.617 local terms energy: -319.972123 where: bonds (distance) C4'-P energy: -65.888 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -87.533 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1227.987068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.987068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.010828 (E_RNA) where: Base-Base interactions energy: -706.667 where: short stacking energy: -301.863 Base-Backbone interact. energy: -0.298 local terms energy: -314.045365 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -93.706 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1216.632288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.632288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.832288 (E_RNA) where: Base-Base interactions energy: -701.509 where: short stacking energy: -277.969 Base-Backbone interact. energy: -1.766 local terms energy: -304.557126 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -70.372 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -78.477 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1180.916183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.916183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.549610 (E_RNA) where: Base-Base interactions energy: -675.620 where: short stacking energy: -279.873 Base-Backbone interact. energy: -0.294 local terms energy: -301.635579 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: -203.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1111.321969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.321969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.979399 (E_RNA) where: Base-Base interactions energy: -618.105 where: short stacking energy: -261.063 Base-Backbone interact. energy: -1.208 local terms energy: -288.666872 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -80.957 Dist. restrs. and SS energy: -203.343 (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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1115.446830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.446830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.208265 (E_RNA) where: Base-Base interactions energy: -619.148 where: short stacking energy: -254.739 Base-Backbone interact. energy: 0.772 local terms energy: -293.832663 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: -203.239 (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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1112.788571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.788571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.260845 (E_RNA) where: Base-Base interactions energy: -621.154 where: short stacking energy: -248.194 Base-Backbone interact. energy: -0.446 local terms energy: -289.660376 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: -201.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1061.302274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.302274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.971245 (E_RNA) where: Base-Base interactions energy: -594.450 where: short stacking energy: -233.766 Base-Backbone interact. energy: -0.692 local terms energy: -262.829415 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: -203.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1061.499595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.499595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.144793 (E_RNA) where: Base-Base interactions energy: -583.941 where: short stacking energy: -245.532 Base-Backbone interact. energy: -1.193 local terms energy: -273.010806 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: -203.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1027.235968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.235968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.065692 (E_RNA) where: Base-Base interactions energy: -587.124 where: short stacking energy: -227.787 Base-Backbone interact. energy: -0.247 local terms energy: -234.694528 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: -205.170 (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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1278.589884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.589884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.605452 (E_RNA) where: Base-Base interactions energy: -737.443 where: short stacking energy: -311.321 Base-Backbone interact. energy: -0.671 local terms energy: -333.491256 where: bonds (distance) C4'-P energy: -62.629 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -95.152 Dist. restrs. and SS energy: -206.984 (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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1274.880665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.880665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.721910 (E_RNA) where: Base-Base interactions energy: -751.019 where: short stacking energy: -301.923 Base-Backbone interact. energy: -0.732 local terms energy: -317.971406 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -87.697 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1219.378201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.378201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.578201 (E_RNA) where: Base-Base interactions energy: -693.064 where: short stacking energy: -290.625 Base-Backbone interact. energy: -0.558 local terms energy: -316.956900 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -91.072 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1191.279352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.279352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.032104 (E_RNA) where: Base-Base interactions energy: -693.846 where: short stacking energy: -265.245 Base-Backbone interact. energy: 0.084 local terms energy: -296.270401 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -71.058 Dist. restrs. and SS energy: -201.247 (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: 84 Temperature: 1.100000 Total energy: -1122.386277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.386277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.406080 (E_RNA) where: Base-Base interactions energy: -636.447 where: short stacking energy: -269.036 Base-Backbone interact. energy: -0.737 local terms energy: -278.222151 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: -206.980 (S_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: 84 Temperature: 1.150000 Total energy: -1121.908603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.908603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.722540 (E_RNA) where: Base-Base interactions energy: -634.056 where: short stacking energy: -259.808 Base-Backbone interact. energy: -1.572 local terms energy: -281.094325 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1098.254794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.254794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.065558 (E_RNA) where: Base-Base interactions energy: -613.580 where: short stacking energy: -272.464 Base-Backbone interact. energy: -1.671 local terms energy: -279.814478 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: -203.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1075.510391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.510391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.165853 (E_RNA) where: Base-Base interactions energy: -593.335 where: short stacking energy: -236.140 Base-Backbone interact. energy: -0.499 local terms energy: -278.331558 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: -203.345 (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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1058.298639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.298639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.763442 (E_RNA) where: Base-Base interactions energy: -593.594 where: short stacking energy: -247.373 Base-Backbone interact. energy: -0.352 local terms energy: -262.817617 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: -201.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1024.033564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.033564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.525187 (E_RNA) where: Base-Base interactions energy: -578.452 where: short stacking energy: -223.914 Base-Backbone interact. energy: 0.059 local terms energy: -244.132277 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: -201.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1287.486799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.486799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.315948 (E_RNA) where: Base-Base interactions energy: -748.720 where: short stacking energy: -314.186 Base-Backbone interact. energy: -1.510 local terms energy: -332.085545 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -98.737 Dist. restrs. and SS energy: -205.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1262.072840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.072840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.272840 (E_RNA) where: Base-Base interactions energy: -736.231 where: short stacking energy: -308.471 Base-Backbone interact. energy: -1.466 local terms energy: -315.576702 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -67.836 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -96.149 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1219.854065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.854065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.700336 (E_RNA) where: Base-Base interactions energy: -702.934 where: short stacking energy: -292.080 Base-Backbone interact. energy: -0.528 local terms energy: -311.238145 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -84.321 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1176.623813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.623813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.643111 (E_RNA) where: Base-Base interactions energy: -671.594 where: short stacking energy: -275.068 Base-Backbone interact. energy: 1.182 local terms energy: -299.231583 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1202.977437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.977437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.603970 (E_RNA) where: Base-Base interactions energy: -713.146 where: short stacking energy: -278.665 Base-Backbone interact. energy: -2.091 local terms energy: -284.366370 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -81.608 Dist. restrs. and SS energy: -203.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1093.653813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.653813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.853813 (E_RNA) where: Base-Base interactions energy: -600.040 where: short stacking energy: -244.659 Base-Backbone interact. energy: -2.581 local terms energy: -282.232845 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1123.837218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.837218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.686994 (E_RNA) where: Base-Base interactions energy: -634.632 where: short stacking energy: -247.782 Base-Backbone interact. energy: -0.047 local terms energy: -284.008088 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1041.527035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.527035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.192516 (E_RNA) where: Base-Base interactions energy: -582.701 where: short stacking energy: -238.830 Base-Backbone interact. energy: -0.383 local terms energy: -255.108682 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: -203.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1036.211319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.211319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.025936 (E_RNA) where: Base-Base interactions energy: -580.602 where: short stacking energy: -216.643 Base-Backbone interact. energy: -0.741 local terms energy: -249.683575 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -66.468 Dist. restrs. and SS energy: -205.185 (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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1021.374256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.374256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.838970 (E_RNA) where: Base-Base interactions energy: -595.283 where: short stacking energy: -228.279 Base-Backbone interact. energy: -0.195 local terms energy: -224.360500 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -62.940 Dist. restrs. and SS energy: -201.535 (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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1276.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.700133 (E_RNA) where: Base-Base interactions energy: -743.597 where: short stacking energy: -309.579 Base-Backbone interact. energy: -0.804 local terms energy: -328.299447 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -92.174 Dist. restrs. and SS energy: -203.305 (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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1255.187328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.187328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.245642 (E_RNA) where: Base-Base interactions energy: -719.101 where: short stacking energy: -312.878 Base-Backbone interact. energy: -1.022 local terms energy: -328.122426 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -94.470 Dist. restrs. and SS energy: -206.942 (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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1201.193991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.193991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.849415 (E_RNA) where: Base-Base interactions energy: -680.590 where: short stacking energy: -284.996 Base-Backbone interact. energy: 0.879 local terms energy: -318.138087 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: -203.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1212.138976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.169293 (E_RNA) where: Base-Base interactions energy: -693.319 where: short stacking energy: -301.967 Base-Backbone interact. energy: -1.403 local terms energy: -310.447694 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -96.127 Dist. restrs. and SS energy: -206.970 (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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1175.302108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.302108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.302221 (E_RNA) where: Base-Base interactions energy: -677.508 where: short stacking energy: -282.466 Base-Backbone interact. energy: -0.689 local terms energy: -290.104731 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -79.105 Dist. restrs. and SS energy: -207.000 (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: 86 Temperature: 1.150000 Total energy: -1112.066026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.066026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.093270 (E_RNA) where: Base-Base interactions energy: -612.517 where: short stacking energy: -247.945 Base-Backbone interact. energy: -1.359 local terms energy: -291.217694 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1107.913793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.913793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.426103 (E_RNA) where: Base-Base interactions energy: -629.469 where: short stacking energy: -255.894 Base-Backbone interact. energy: -1.249 local terms energy: -275.707340 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: -201.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1053.794362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.794362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.464967 (E_RNA) where: Base-Base interactions energy: -579.905 where: short stacking energy: -238.619 Base-Backbone interact. energy: -1.423 local terms energy: -269.136533 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: -203.329 (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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1031.627905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.627905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.648984 (E_RNA) where: Base-Base interactions energy: -573.573 where: short stacking energy: -221.961 Base-Backbone interact. energy: 5.089 local terms energy: -256.165079 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. 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: -1025.716550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.716550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.294009 (E_RNA) where: Base-Base interactions energy: -566.413 where: short stacking energy: -214.249 Base-Backbone interact. energy: 1.531 local terms energy: -259.411869 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: -201.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1273.215443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.215443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.235013 (E_RNA) where: Base-Base interactions energy: -746.356 where: short stacking energy: -301.020 Base-Backbone interact. energy: 1.284 local terms energy: -321.163001 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -86.692 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1305.791762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.791762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.991762 (E_RNA) where: Base-Base interactions energy: -736.876 where: short stacking energy: -309.636 Base-Backbone interact. energy: -0.934 local terms energy: -359.182589 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -57.863 tors. eta vs tors. theta energy: -100.366 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1185.708782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.708782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.634537 (E_RNA) where: Base-Base interactions energy: -661.284 where: short stacking energy: -274.571 Base-Backbone interact. energy: -0.110 local terms energy: -319.240148 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -67.201 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -81.107 Dist. restrs. and SS energy: -205.074 (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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1198.191039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.191039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.202338 (E_RNA) where: Base-Base interactions energy: -692.322 where: short stacking energy: -285.108 Base-Backbone interact. energy: -1.305 local terms energy: -297.575007 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1204.540733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.540733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.544282 (E_RNA) where: Base-Base interactions energy: -703.587 where: short stacking energy: -285.801 Base-Backbone interact. energy: 2.935 local terms energy: -296.891965 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -86.791 Dist. restrs. and SS energy: -206.996 (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: 87 Temperature: 1.150000 Total energy: -1114.627141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.627141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.431622 (E_RNA) where: Base-Base interactions energy: -610.303 where: short stacking energy: -253.912 Base-Backbone interact. energy: -1.427 local terms energy: -297.701553 where: bonds (distance) C4'-P energy: -59.017 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -74.126 Dist. restrs. and SS energy: -205.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1080.291787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.291787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.491787 (E_RNA) where: Base-Base interactions energy: -604.323 where: short stacking energy: -258.267 Base-Backbone interact. energy: 0.729 local terms energy: -267.897838 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1032.034699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.034699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.502583 (E_RNA) where: Base-Base interactions energy: -570.231 where: short stacking energy: -230.570 Base-Backbone interact. energy: -1.322 local terms energy: -258.950281 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: -201.532 (S_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: 87 Temperature: 1.300000 Total energy: -1047.728228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.728228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.928228 (E_RNA) where: Base-Base interactions energy: -576.497 where: short stacking energy: -239.173 Base-Backbone interact. energy: -0.705 local terms energy: -261.727075 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1080.445834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.445834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.171146 (E_RNA) where: Base-Base interactions energy: -616.956 where: short stacking energy: -264.241 Base-Backbone interact. energy: -0.398 local terms energy: -259.817116 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -80.319 Dist. restrs. and SS energy: -203.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1288.595651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.595651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.795651 (E_RNA) where: Base-Base interactions energy: -745.150 where: short stacking energy: -322.501 Base-Backbone interact. energy: -1.619 local terms energy: -333.027134 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -64.922 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -101.008 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1248.285950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.285950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.117442 (E_RNA) where: Base-Base interactions energy: -722.296 where: short stacking energy: -297.016 Base-Backbone interact. energy: 0.015 local terms energy: -320.836619 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -94.846 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1236.782195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.782195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.645506 (E_RNA) where: Base-Base interactions energy: -726.760 where: short stacking energy: -280.462 Base-Backbone interact. energy: -3.136 local terms energy: -301.749768 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -70.228 flat angles P-C4'-P energy: -49.434 tors. eta vs tors. theta energy: -77.608 Dist. restrs. and SS energy: -205.137 (S_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: 88 Temperature: 1.050000 Total energy: -1175.250322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.250322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.450322 (E_RNA) where: Base-Base interactions energy: -660.326 where: short stacking energy: -268.170 Base-Backbone interact. energy: -1.466 local terms energy: -304.658198 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -74.192 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1212.057016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.057016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.590779 (E_RNA) where: Base-Base interactions energy: -716.064 where: short stacking energy: -293.149 Base-Backbone interact. energy: -0.860 local terms energy: -293.666413 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -88.006 Dist. restrs. and SS energy: -201.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1147.877578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.877578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.706540 (E_RNA) where: Base-Base interactions energy: -652.519 where: short stacking energy: -269.971 Base-Backbone interact. energy: -0.299 local terms energy: -289.888365 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -74.936 Dist. restrs. and SS energy: -205.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1069.778774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.778774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.258183 (E_RNA) where: Base-Base interactions energy: -603.078 where: short stacking energy: -247.746 Base-Backbone interact. energy: -1.378 local terms energy: -263.802412 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: -201.521 (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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1058.544028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.544028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.559607 (E_RNA) where: Base-Base interactions energy: -603.835 where: short stacking energy: -242.773 Base-Backbone interact. energy: -0.881 local terms energy: -246.843842 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: -206.984 (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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1065.294611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.294611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.138543 (E_RNA) where: Base-Base interactions energy: -588.795 where: short stacking energy: -234.483 Base-Backbone interact. energy: 0.603 local terms energy: -271.947046 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: -205.156 (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: 88 Temperature: 1.350000 Total energy: -998.442870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.442870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.875435 (E_RNA) where: Base-Base interactions energy: -543.863 where: short stacking energy: -212.722 Base-Backbone interact. energy: -0.513 local terms energy: -252.499897 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: -201.567 (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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1280.054041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.054041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.254041 (E_RNA) where: Base-Base interactions energy: -734.320 where: short stacking energy: -300.301 Base-Backbone interact. energy: -3.355 local terms energy: -333.579027 where: bonds (distance) C4'-P energy: -66.772 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -97.393 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1250.699991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.699991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.899991 (E_RNA) where: Base-Base interactions energy: -746.888 where: short stacking energy: -298.885 Base-Backbone interact. energy: -0.616 local terms energy: -294.395664 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1234.189573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.189573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.389573 (E_RNA) where: Base-Base interactions energy: -716.881 where: short stacking energy: -291.423 Base-Backbone interact. energy: 3.262 local terms energy: -311.770847 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -84.268 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1170.094644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.094644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.949701 (E_RNA) where: Base-Base interactions energy: -675.936 where: short stacking energy: -279.416 Base-Backbone interact. energy: -1.128 local terms energy: -287.885028 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -82.560 Dist. restrs. and SS energy: -205.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1148.815998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.815998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.830151 (E_RNA) where: Base-Base interactions energy: -660.917 where: short stacking energy: -257.334 Base-Backbone interact. energy: -1.390 local terms energy: -279.523078 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1156.918400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.918400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.928522 (E_RNA) where: Base-Base interactions energy: -642.471 where: short stacking energy: -278.745 Base-Backbone interact. energy: -0.282 local terms energy: -307.175393 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -91.931 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1104.759957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.759957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.959957 (E_RNA) where: Base-Base interactions energy: -616.459 where: short stacking energy: -240.877 Base-Backbone interact. energy: -0.667 local terms energy: -278.833623 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -74.210 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1062.626968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.626968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.628678 (E_RNA) where: Base-Base interactions energy: -581.923 where: short stacking energy: -239.297 Base-Backbone interact. energy: -1.016 local terms energy: -272.689627 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -65.654 Dist. restrs. and SS energy: -206.998 (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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1071.384755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.384755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.484564 (E_RNA) where: Base-Base interactions energy: -597.663 where: short stacking energy: -236.298 Base-Backbone interact. energy: 1.764 local terms energy: -268.585822 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -74.086 Dist. restrs. and SS energy: -206.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1037.786088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.786088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.878074 (E_RNA) where: Base-Base interactions energy: -602.875 where: short stacking energy: -236.989 Base-Backbone interact. energy: 1.795 local terms energy: -238.798066 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: -197.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1268.521568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.521568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.367156 (E_RNA) where: Base-Base interactions energy: -740.210 where: short stacking energy: -308.797 Base-Backbone interact. energy: -0.185 local terms energy: -322.971957 where: bonds (distance) C4'-P energy: -64.122 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -90.281 Dist. restrs. and SS energy: -205.154 (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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1253.318608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.318608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.348248 (E_RNA) where: Base-Base interactions energy: -721.246 where: short stacking energy: -282.473 Base-Backbone interact. energy: -2.189 local terms energy: -322.912755 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -69.275 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -83.098 Dist. restrs. and SS energy: -206.970 (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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1193.177773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.177773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.221614 (E_RNA) where: Base-Base interactions energy: -674.558 where: short stacking energy: -281.981 Base-Backbone interact. energy: -0.526 local terms energy: -311.138260 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: -206.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1219.792977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.792977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.600780 (E_RNA) where: Base-Base interactions energy: -718.477 where: short stacking energy: -288.707 Base-Backbone interact. energy: -0.804 local terms energy: -295.319708 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -84.599 Dist. restrs. and SS energy: -205.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1152.613195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.613195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.614378 (E_RNA) where: Base-Base interactions energy: -649.136 where: short stacking energy: -269.229 Base-Backbone interact. energy: -1.447 local terms energy: -295.031372 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1121.285030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.285030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.485030 (E_RNA) where: Base-Base interactions energy: -652.852 where: short stacking energy: -263.275 Base-Backbone interact. energy: -0.515 local terms energy: -259.117875 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1091.916996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.916996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.035252 (E_RNA) where: Base-Base interactions energy: -621.109 where: short stacking energy: -240.335 Base-Backbone interact. energy: -1.012 local terms energy: -271.914754 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: -197.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1047.844911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.844911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.295077 (E_RNA) where: Base-Base interactions energy: -591.788 where: short stacking energy: -234.818 Base-Backbone interact. energy: -1.247 local terms energy: -253.260467 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: -201.550 (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: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1060.703661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.703661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.417481 (E_RNA) where: Base-Base interactions energy: -588.255 where: short stacking energy: -236.540 Base-Backbone interact. energy: -0.547 local terms energy: -268.615686 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: -203.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1012.471710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.471710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.484508 (E_RNA) where: Base-Base interactions energy: -585.897 where: short stacking energy: -221.132 Base-Backbone interact. energy: 4.745 local terms energy: -224.332540 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: -206.987 (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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1269.141892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.141892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.046353 (E_RNA) where: Base-Base interactions energy: -736.534 where: short stacking energy: -310.840 Base-Backbone interact. energy: -1.333 local terms energy: -326.179349 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -93.540 Dist. restrs. and SS energy: -205.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1263.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.285323 (E_RNA) where: Base-Base interactions energy: -721.687 where: short stacking energy: -305.619 Base-Backbone interact. energy: -1.466 local terms energy: -333.132090 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -89.801 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1203.057710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.057710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.257710 (E_RNA) where: Base-Base interactions energy: -675.799 where: short stacking energy: -275.290 Base-Backbone interact. energy: -0.970 local terms energy: -317.489218 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -81.011 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1174.156836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.156836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.962696 (E_RNA) where: Base-Base interactions energy: -670.140 where: short stacking energy: -268.581 Base-Backbone interact. energy: -0.488 local terms energy: -298.334415 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -74.256 Dist. restrs. and SS energy: -205.194 (S_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: 91 Temperature: 1.100000 Total energy: -1182.121557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.121557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.132807 (E_RNA) where: Base-Base interactions energy: -689.631 where: short stacking energy: -281.154 Base-Backbone interact. energy: -0.148 local terms energy: -285.353662 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1132.674062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.674062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.549482 (E_RNA) where: Base-Base interactions energy: -643.922 where: short stacking energy: -273.648 Base-Backbone interact. energy: 0.014 local terms energy: -283.642225 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -81.332 Dist. restrs. and SS energy: -205.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1078.485214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.485214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.429994 (E_RNA) where: Base-Base interactions energy: -605.802 where: short stacking energy: -242.267 Base-Backbone interact. energy: -0.676 local terms energy: -266.951936 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -70.918 Dist. restrs. and SS energy: -205.055 (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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1062.018903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.018903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.849975 (E_RNA) where: Base-Base interactions energy: -586.091 where: short stacking energy: -238.099 Base-Backbone interact. energy: -0.416 local terms energy: -270.342653 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -67.141 Dist. restrs. and SS energy: -205.169 (S_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: 91 Temperature: 1.300000 Total energy: -1038.575981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.575981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.855341 (E_RNA) where: Base-Base interactions energy: -568.481 where: short stacking energy: -229.747 Base-Backbone interact. energy: -0.429 local terms energy: -269.945456 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: -199.721 (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: 91 Temperature: 1.350000 Total energy: -1034.820394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.820394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.625682 (E_RNA) where: Base-Base interactions energy: -565.076 where: short stacking energy: -224.518 Base-Backbone interact. energy: 0.359 local terms energy: -264.909555 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: -205.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1289.437720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.437720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.637720 (E_RNA) where: Base-Base interactions energy: -745.037 where: short stacking energy: -317.583 Base-Backbone interact. energy: -1.005 local terms energy: -334.595292 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -71.399 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -97.451 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1249.481916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.481916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.509396 (E_RNA) where: Base-Base interactions energy: -719.100 where: short stacking energy: -297.665 Base-Backbone interact. energy: -0.333 local terms energy: -323.076277 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -86.445 Dist. restrs. and SS energy: -206.973 (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: 92 Temperature: 1.000000 Total energy: -1232.919130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.919130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.798566 (E_RNA) where: Base-Base interactions energy: -697.524 where: short stacking energy: -308.245 Base-Backbone interact. energy: -0.289 local terms energy: -329.985271 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -98.793 Dist. restrs. and SS energy: -205.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1174.232930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.232930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.250951 (E_RNA) where: Base-Base interactions energy: -661.148 where: short stacking energy: -267.075 Base-Backbone interact. energy: -1.767 local terms energy: -304.335705 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -80.412 Dist. restrs. and SS energy: -206.982 (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: 92 Temperature: 1.100000 Total energy: -1167.241672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.241672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.934792 (E_RNA) where: Base-Base interactions energy: -658.567 where: short stacking energy: -278.056 Base-Backbone interact. energy: -1.939 local terms energy: -303.428103 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -84.861 Dist. restrs. and SS energy: -203.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1169.129605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.129605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.602374 (E_RNA) where: Base-Base interactions energy: -685.218 where: short stacking energy: -255.169 Base-Backbone interact. energy: 0.381 local terms energy: -282.766080 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -82.878 Dist. restrs. and SS energy: -201.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1093.749797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.749797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.509322 (E_RNA) where: Base-Base interactions energy: -617.232 where: short stacking energy: -256.840 Base-Backbone interact. energy: 0.434 local terms energy: -275.712202 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: -201.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1063.183028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.183028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.190710 (E_RNA) where: Base-Base interactions energy: -606.689 where: short stacking energy: -241.566 Base-Backbone interact. energy: -0.995 local terms energy: -248.506457 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: -206.992 (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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1040.166583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.166583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.833087 (E_RNA) where: Base-Base interactions energy: -575.502 where: short stacking energy: -236.443 Base-Backbone interact. energy: 0.184 local terms energy: -261.515559 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: -203.333 (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: 92 Temperature: 1.350000 Total energy: -1020.905903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.905903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.243577 (E_RNA) where: Base-Base interactions energy: -579.379 where: short stacking energy: -224.175 Base-Backbone interact. energy: -1.835 local terms energy: -240.029908 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: -199.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1278.559618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.559618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.585475 (E_RNA) where: Base-Base interactions energy: -735.976 where: short stacking energy: -314.283 Base-Backbone interact. energy: -0.700 local terms energy: -334.909897 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -69.768 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -94.008 Dist. restrs. and SS energy: -206.974 (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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1238.688207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.688207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.888207 (E_RNA) where: Base-Base interactions energy: -721.281 where: short stacking energy: -281.604 Base-Backbone interact. energy: -1.499 local terms energy: -307.107744 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1226.152980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.152980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.017502 (E_RNA) where: Base-Base interactions energy: -696.526 where: short stacking energy: -289.056 Base-Backbone interact. energy: -0.480 local terms energy: -324.011145 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -88.031 Dist. restrs. and SS energy: -205.135 (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: 93 Temperature: 1.050000 Total energy: -1175.444215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.444215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.982411 (E_RNA) where: Base-Base interactions energy: -662.283 where: short stacking energy: -268.451 Base-Backbone interact. energy: -2.612 local terms energy: -309.088058 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -76.057 Dist. restrs. and SS energy: -201.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1145.614802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.614802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.620162 (E_RNA) where: Base-Base interactions energy: -647.706 where: short stacking energy: -259.562 Base-Backbone interact. energy: -0.444 local terms energy: -290.470463 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -84.407 Dist. restrs. and SS energy: -206.995 (S_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: 93 Temperature: 1.150000 Total energy: -1155.671480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.671480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.684043 (E_RNA) where: Base-Base interactions energy: -668.097 where: short stacking energy: -275.167 Base-Backbone interact. energy: -1.816 local terms energy: -278.771502 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -75.868 Dist. restrs. and SS energy: -206.987 (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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1095.317297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.317297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.534238 (E_RNA) where: Base-Base interactions energy: -626.483 where: short stacking energy: -245.633 Base-Backbone interact. energy: -0.185 local terms energy: -270.866282 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -76.715 Dist. restrs. and SS energy: -197.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1045.588190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.588190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.627927 (E_RNA) where: Base-Base interactions energy: -573.885 where: short stacking energy: -227.891 Base-Backbone interact. energy: -0.170 local terms energy: -264.573227 where: bonds (distance) C4'-P energy: -61.043 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -65.256 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1038.220721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.220721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.077676 (E_RNA) where: Base-Base interactions energy: -580.546 where: short stacking energy: -238.920 Base-Backbone interact. energy: 0.824 local terms energy: -253.355803 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -70.575 Dist. restrs. and SS energy: -205.143 (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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1022.333309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.333309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.533309 (E_RNA) where: Base-Base interactions energy: -569.523 where: short stacking energy: -216.857 Base-Backbone interact. energy: -0.155 local terms energy: -243.855072 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1278.158620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.158620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.358620 (E_RNA) where: Base-Base interactions energy: -738.565 where: short stacking energy: -301.840 Base-Backbone interact. energy: -2.831 local terms energy: -327.962082 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -66.964 flat angles P-C4'-P energy: -47.266 tors. eta vs tors. theta energy: -94.049 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1243.210510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.210510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.862756 (E_RNA) where: Base-Base interactions energy: -732.104 where: short stacking energy: -283.538 Base-Backbone interact. energy: -0.860 local terms energy: -306.899228 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -81.052 Dist. restrs. and SS energy: -203.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1259.135609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.135609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.335609 (E_RNA) where: Base-Base interactions energy: -726.028 where: short stacking energy: -297.148 Base-Backbone interact. energy: -1.577 local terms energy: -322.730648 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -65.887 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -93.253 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1202.201689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.053484 (E_RNA) where: Base-Base interactions energy: -696.330 where: short stacking energy: -289.498 Base-Backbone interact. energy: 1.418 local terms energy: -302.141084 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1149.710145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.710145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.546969 (E_RNA) where: Base-Base interactions energy: -661.204 where: short stacking energy: -284.413 Base-Backbone interact. energy: -1.404 local terms energy: -281.938275 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -83.016 Dist. restrs. and SS energy: -205.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1143.218877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.218877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.228361 (E_RNA) where: Base-Base interactions energy: -658.578 where: short stacking energy: -268.238 Base-Backbone interact. energy: -2.544 local terms energy: -275.106597 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -76.521 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1093.195923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.195923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.671798 (E_RNA) where: Base-Base interactions energy: -623.547 where: short stacking energy: -245.365 Base-Backbone interact. energy: -0.937 local terms energy: -267.187955 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -69.152 Dist. restrs. and SS energy: -201.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1040.196316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.196316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.233953 (E_RNA) where: Base-Base interactions energy: -578.606 where: short stacking energy: -242.066 Base-Backbone interact. energy: 1.641 local terms energy: -256.269123 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1030.773968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.773968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.973968 (E_RNA) where: Base-Base interactions energy: -585.315 where: short stacking energy: -233.502 Base-Backbone interact. energy: -0.592 local terms energy: -236.066686 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1022.551292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.551292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.906559 (E_RNA) where: Base-Base interactions energy: -571.834 where: short stacking energy: -237.652 Base-Backbone interact. energy: -0.609 local terms energy: -250.463602 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: -199.645 (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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1275.205109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.205109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.405109 (E_RNA) where: Base-Base interactions energy: -739.829 where: short stacking energy: -312.635 Base-Backbone interact. energy: -2.249 local terms energy: -324.327307 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -90.619 Dist. restrs. and SS energy: -208.800 (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: 95 Temperature: 0.950000 Total energy: -1239.843197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.843197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.689171 (E_RNA) where: Base-Base interactions energy: -720.678 where: short stacking energy: -305.469 Base-Backbone interact. energy: -0.098 local terms energy: -313.913141 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -95.644 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1238.526152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.526152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.411877 (E_RNA) where: Base-Base interactions energy: -711.080 where: short stacking energy: -296.133 Base-Backbone interact. energy: 0.181 local terms energy: -322.513140 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -66.366 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -88.935 Dist. restrs. and SS energy: -205.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1195.304411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.304411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.934389 (E_RNA) where: Base-Base interactions energy: -687.624 where: short stacking energy: -290.115 Base-Backbone interact. energy: -1.734 local terms energy: -302.576573 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -48.931 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: -203.370 (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: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1128.212369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.212369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.412369 (E_RNA) where: Base-Base interactions energy: -644.766 where: short stacking energy: -263.469 Base-Backbone interact. energy: -1.121 local terms energy: -273.525104 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -74.673 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1134.769469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.769469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.307688 (E_RNA) where: Base-Base interactions energy: -667.354 where: short stacking energy: -284.426 Base-Backbone interact. energy: -1.322 local terms energy: -264.632552 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -84.797 Dist. restrs. and SS energy: -201.462 (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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1097.762510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.762510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.572673 (E_RNA) where: Base-Base interactions energy: -624.300 where: short stacking energy: -259.044 Base-Backbone interact. energy: 1.641 local terms energy: -269.913257 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1061.591868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.591868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.401154 (E_RNA) where: Base-Base interactions energy: -588.714 where: short stacking energy: -234.562 Base-Backbone interact. energy: -1.975 local terms energy: -265.712339 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -51.425 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: -205.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1018.253693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.253693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.034882 (E_RNA) where: Base-Base interactions energy: -566.397 where: short stacking energy: -222.529 Base-Backbone interact. energy: 5.484 local terms energy: -254.121829 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: -203.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1022.791577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.791577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.729377 (E_RNA) where: Base-Base interactions energy: -568.745 where: short stacking energy: -229.606 Base-Backbone interact. energy: 1.122 local terms energy: -259.106081 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: -196.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1288.470914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.470914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.670914 (E_RNA) where: Base-Base interactions energy: -737.999 where: short stacking energy: -301.244 Base-Backbone interact. energy: -0.707 local terms energy: -340.965231 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -56.814 tors. eta vs tors. theta energy: -98.077 Dist. restrs. and SS energy: -208.800 (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: 96 Temperature: 0.950000 Total energy: -1228.965907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.965907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.972599 (E_RNA) where: Base-Base interactions energy: -691.804 where: short stacking energy: -284.824 Base-Backbone interact. energy: -1.411 local terms energy: -328.757905 where: bonds (distance) C4'-P energy: -66.137 bonds (distance) P-C4' energy: -63.305 flat angles C4'-P-C4' energy: -66.667 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -88.174 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1254.144158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.144158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.164018 (E_RNA) where: Base-Base interactions energy: -725.800 where: short stacking energy: -290.755 Base-Backbone interact. energy: -2.848 local terms energy: -318.516535 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -47.632 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1200.561942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.561942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.583289 (E_RNA) where: Base-Base interactions energy: -663.417 where: short stacking energy: -269.271 Base-Backbone interact. energy: -0.037 local terms energy: -330.128635 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -65.619 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -90.757 Dist. restrs. and SS energy: -206.979 (S_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: 96 Temperature: 1.100000 Total energy: -1151.319879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.319879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.218850 (E_RNA) where: Base-Base interactions energy: -650.782 where: short stacking energy: -257.897 Base-Backbone interact. energy: -3.350 local terms energy: -292.087132 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -73.197 Dist. restrs. and SS energy: -205.101 (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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1140.765164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.765164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.625898 (E_RNA) where: Base-Base interactions energy: -651.838 where: short stacking energy: -259.275 Base-Backbone interact. energy: -1.505 local terms energy: -282.283542 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -73.424 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1073.718602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.718602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.918602 (E_RNA) where: Base-Base interactions energy: -590.321 where: short stacking energy: -244.876 Base-Backbone interact. energy: -3.049 local terms energy: -271.548537 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1053.381802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.381802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.507300 (E_RNA) where: Base-Base interactions energy: -585.528 where: short stacking energy: -239.416 Base-Backbone interact. energy: -2.939 local terms energy: -267.040350 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -65.216 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: -197.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1037.182455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.182455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.891177 (E_RNA) where: Base-Base interactions energy: -579.871 where: short stacking energy: -232.835 Base-Backbone interact. energy: 0.246 local terms energy: -254.266876 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: -203.291 (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: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1019.063424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.063424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.170492 (E_RNA) where: Base-Base interactions energy: -574.380 where: short stacking energy: -235.206 Base-Backbone interact. energy: -1.059 local terms energy: -245.731282 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: -197.893 (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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1286.408166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.408166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.412512 (E_RNA) where: Base-Base interactions energy: -745.988 where: short stacking energy: -300.794 Base-Backbone interact. energy: -2.281 local terms energy: -331.144197 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -54.605 tors. eta vs tors. theta energy: -98.187 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1244.578299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.578299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.268979 (E_RNA) where: Base-Base interactions energy: -714.881 where: short stacking energy: -284.752 Base-Backbone interact. energy: -0.595 local terms energy: -325.792973 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -72.128 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -83.865 Dist. restrs. and SS energy: -203.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1244.206352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.206352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.031656 (E_RNA) where: Base-Base interactions energy: -731.668 where: short stacking energy: -310.012 Base-Backbone interact. energy: 2.032 local terms energy: -309.396053 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -69.883 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -98.113 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1189.234344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.234344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.853736 (E_RNA) where: Base-Base interactions energy: -688.518 where: short stacking energy: -299.028 Base-Backbone interact. energy: -0.158 local terms energy: -297.178417 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -81.721 Dist. restrs. and SS energy: -203.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1139.825491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.825491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.901591 (E_RNA) where: Base-Base interactions energy: -639.140 where: short stacking energy: -259.331 Base-Backbone interact. energy: -1.339 local terms energy: -292.422146 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: -206.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1071.674099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.674099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.507130 (E_RNA) where: Base-Base interactions energy: -611.606 where: short stacking energy: -248.341 Base-Backbone interact. energy: -1.288 local terms energy: -253.613485 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: -205.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1088.037031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.037031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.686249 (E_RNA) where: Base-Base interactions energy: -602.439 where: short stacking energy: -243.110 Base-Backbone interact. energy: -1.318 local terms energy: -280.929223 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -73.471 Dist. restrs. and SS energy: -203.351 (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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1077.206087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.206087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.406087 (E_RNA) where: Base-Base interactions energy: -617.093 where: short stacking energy: -248.144 Base-Backbone interact. energy: -1.793 local terms energy: -249.519632 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -76.944 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1034.016358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.016358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.842479 (E_RNA) where: Base-Base interactions energy: -577.106 where: short stacking energy: -241.430 Base-Backbone interact. energy: -0.376 local terms energy: -251.361158 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1010.147727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.147727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.755916 (E_RNA) where: Base-Base interactions energy: -553.035 where: short stacking energy: -221.597 Base-Backbone interact. energy: -0.527 local terms energy: -264.194608 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: -192.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1286.418869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.418869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.618869 (E_RNA) where: Base-Base interactions energy: -740.246 where: short stacking energy: -322.065 Base-Backbone interact. energy: -1.274 local terms energy: -336.098672 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -98.001 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1257.836912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.836912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.461209 (E_RNA) where: Base-Base interactions energy: -717.706 where: short stacking energy: -286.623 Base-Backbone interact. energy: -1.195 local terms energy: -335.560191 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -72.563 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -88.101 Dist. restrs. and SS energy: -203.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1251.469358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.469358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.484892 (E_RNA) where: Base-Base interactions energy: -727.280 where: short stacking energy: -298.749 Base-Backbone interact. energy: -0.267 local terms energy: -316.937937 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -62.783 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -96.653 Dist. restrs. and SS energy: -206.984 (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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1184.867780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.867780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.710478 (E_RNA) where: Base-Base interactions energy: -669.225 where: short stacking energy: -282.429 Base-Backbone interact. energy: -1.828 local terms energy: -308.657881 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1159.501799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.501799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.319249 (E_RNA) where: Base-Base interactions energy: -661.168 where: short stacking energy: -277.540 Base-Backbone interact. energy: -1.142 local terms energy: -292.009206 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1090.529995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.529995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.202228 (E_RNA) where: Base-Base interactions energy: -612.172 where: short stacking energy: -260.204 Base-Backbone interact. energy: 0.829 local terms energy: -275.858605 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: -203.328 (S_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: 98 Temperature: 1.200000 Total energy: -1120.666421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.666421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.375157 (E_RNA) where: Base-Base interactions energy: -636.908 where: short stacking energy: -252.991 Base-Backbone interact. energy: -2.347 local terms energy: -278.120465 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -79.262 Dist. restrs. and SS energy: -203.291 (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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1046.324665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.324665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.328698 (E_RNA) where: Base-Base interactions energy: -602.464 where: short stacking energy: -237.876 Base-Backbone interact. energy: -1.258 local terms energy: -235.606302 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1058.062703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.062703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.911908 (E_RNA) where: Base-Base interactions energy: -591.381 where: short stacking energy: -235.343 Base-Backbone interact. energy: 1.077 local terms energy: -262.608577 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -76.647 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -993.438278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.438278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.638278 (E_RNA) where: Base-Base interactions energy: -541.225 where: short stacking energy: -210.137 Base-Backbone interact. energy: 1.328 local terms energy: -244.741237 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1269.495022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.495022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.501455 (E_RNA) where: Base-Base interactions energy: -740.248 where: short stacking energy: -311.703 Base-Backbone interact. energy: -2.538 local terms energy: -319.715881 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1257.205498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.205498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.405498 (E_RNA) where: Base-Base interactions energy: -728.147 where: short stacking energy: -309.889 Base-Backbone interact. energy: -1.416 local terms energy: -318.842452 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -92.504 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1232.067277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.067277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.267277 (E_RNA) where: Base-Base interactions energy: -695.660 where: short stacking energy: -293.073 Base-Backbone interact. energy: -0.372 local terms energy: -327.234504 where: bonds (distance) C4'-P energy: -66.913 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -87.894 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1181.958928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.958928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.783470 (E_RNA) where: Base-Base interactions energy: -665.172 where: short stacking energy: -269.233 Base-Backbone interact. energy: -0.040 local terms energy: -311.572135 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -79.576 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1151.929032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.929032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.754331 (E_RNA) where: Base-Base interactions energy: -670.947 where: short stacking energy: -277.619 Base-Backbone interact. energy: -1.512 local terms energy: -274.295970 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1149.997182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.997182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.664603 (E_RNA) where: Base-Base interactions energy: -643.601 where: short stacking energy: -257.283 Base-Backbone interact. energy: -2.264 local terms energy: -300.799723 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1080.255907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.255907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.556976 (E_RNA) where: Base-Base interactions energy: -624.905 where: short stacking energy: -241.409 Base-Backbone interact. energy: -0.622 local terms energy: -255.029953 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: -199.699 (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: 99 Temperature: 1.250000 Total energy: -1044.860124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.860124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.060124 (E_RNA) where: Base-Base interactions energy: -574.418 where: short stacking energy: -240.958 Base-Backbone interact. energy: -0.604 local terms energy: -261.037592 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1057.430390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.430390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.630390 (E_RNA) where: Base-Base interactions energy: -604.649 where: short stacking energy: -237.470 Base-Backbone interact. energy: -1.399 local terms energy: -242.582800 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -63.522 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1025.841809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.841809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.464539 (E_RNA) where: Base-Base interactions energy: -581.328 where: short stacking energy: -242.148 Base-Backbone interact. energy: -0.734 local terms energy: -240.403229 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: -203.377 (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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1288.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.242705 (E_RNA) where: Base-Base interactions energy: -731.789 where: short stacking energy: -308.791 Base-Backbone interact. energy: -2.889 local terms energy: -346.564814 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -98.186 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. 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: -1243.787718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.787718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.648838 (E_RNA) where: Base-Base interactions energy: -720.002 where: short stacking energy: -294.795 Base-Backbone interact. energy: -3.580 local terms energy: -315.067023 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -68.246 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -85.051 Dist. restrs. and SS energy: -205.139 (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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1253.573493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.573493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.592063 (E_RNA) where: Base-Base interactions energy: -731.111 where: short stacking energy: -306.315 Base-Backbone interact. energy: -1.267 local terms energy: -314.214637 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -88.047 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1178.473050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.473050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.795542 (E_RNA) where: Base-Base interactions energy: -693.722 where: short stacking energy: -293.947 Base-Backbone interact. energy: -4.208 local terms energy: -280.865774 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -86.689 Dist. restrs. and SS energy: -199.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1161.505752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.505752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.169825 (E_RNA) where: Base-Base interactions energy: -642.522 where: short stacking energy: -279.778 Base-Backbone interact. energy: 0.476 local terms energy: -316.123620 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -67.686 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -86.737 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1125.456316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.456316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.468840 (E_RNA) where: Base-Base interactions energy: -630.134 where: short stacking energy: -261.437 Base-Backbone interact. energy: -1.007 local terms energy: -287.327813 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: -206.987 (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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1092.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.687895 (E_RNA) where: Base-Base interactions energy: -616.981 where: short stacking energy: -248.967 Base-Backbone interact. energy: -1.076 local terms energy: -267.630834 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: -206.969 (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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1066.749776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.749776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.773636 (E_RNA) where: Base-Base interactions energy: -607.196 where: short stacking energy: -246.229 Base-Backbone interact. energy: -0.278 local terms energy: -252.299537 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: -206.976 (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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1027.126093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.126093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.130193 (E_RNA) where: Base-Base interactions energy: -565.872 where: short stacking energy: -231.479 Base-Backbone interact. energy: 0.167 local terms energy: -254.425389 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: -206.996 (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: 100 Temperature: 1.350000 Total energy: -1009.953760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.953760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.633638 (E_RNA) where: Base-Base interactions energy: -557.089 where: short stacking energy: -219.398 Base-Backbone interact. energy: -0.510 local terms energy: -249.035002 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: -203.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1289.335054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.335054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.154518 (E_RNA) where: Base-Base interactions energy: -734.586 where: short stacking energy: -313.659 Base-Backbone interact. energy: -1.281 local terms energy: -348.287505 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -100.663 Dist. restrs. and SS energy: -205.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1275.841466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.841466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.465783 (E_RNA) where: Base-Base interactions energy: -756.520 where: short stacking energy: -315.503 Base-Backbone interact. energy: -2.349 local terms energy: -313.596758 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -95.340 Dist. restrs. and SS energy: -203.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1225.618402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.618402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.627587 (E_RNA) where: Base-Base interactions energy: -712.312 where: short stacking energy: -275.324 Base-Backbone interact. energy: -1.484 local terms energy: -304.831290 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -79.575 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1193.234034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.234034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.434034 (E_RNA) where: Base-Base interactions energy: -671.311 where: short stacking energy: -279.106 Base-Backbone interact. energy: -1.052 local terms energy: -312.071206 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -90.070 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1136.510179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.510179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.177169 (E_RNA) where: Base-Base interactions energy: -640.255 where: short stacking energy: -258.191 Base-Backbone interact. energy: -0.172 local terms energy: -292.750890 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -77.592 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1113.091730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.091730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.918592 (E_RNA) where: Base-Base interactions energy: -622.476 where: short stacking energy: -254.936 Base-Backbone interact. energy: 0.114 local terms energy: -285.557167 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: -205.173 (S_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: 101 Temperature: 1.200000 Total energy: -1107.516471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.516471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.539573 (E_RNA) where: Base-Base interactions energy: -619.794 where: short stacking energy: -258.663 Base-Backbone interact. energy: 0.032 local terms energy: -280.777775 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: -206.977 (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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1071.511020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.511020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.801817 (E_RNA) where: Base-Base interactions energy: -606.085 where: short stacking energy: -254.998 Base-Backbone interact. energy: -1.009 local terms energy: -264.708500 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: -199.709 (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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1029.969118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.026273 (E_RNA) where: Base-Base interactions energy: -579.558 where: short stacking energy: -225.759 Base-Backbone interact. energy: -1.482 local terms energy: -241.986422 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: -206.943 (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: 101 Temperature: 1.350000 Total energy: -981.203858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.203858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.048374 (E_RNA) where: Base-Base interactions energy: -535.662 where: short stacking energy: -218.195 Base-Backbone interact. energy: 0.717 local terms energy: -241.102947 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: -205.155 (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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1295.754332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.754332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.765987 (E_RNA) where: Base-Base interactions energy: -740.077 where: short stacking energy: -312.791 Base-Backbone interact. energy: -3.685 local terms energy: -345.003606 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -99.998 Dist. restrs. and SS energy: -206.988 (S_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: 102 Temperature: 0.950000 Total energy: -1257.778689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.778689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.818546 (E_RNA) where: Base-Base interactions energy: -734.100 where: short stacking energy: -298.593 Base-Backbone interact. energy: -2.308 local terms energy: -314.410320 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1232.829134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.829134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.678527 (E_RNA) where: Base-Base interactions energy: -709.874 where: short stacking energy: -292.203 Base-Backbone interact. energy: -1.428 local terms energy: -316.376633 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -93.424 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1197.215381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.215381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.415381 (E_RNA) where: Base-Base interactions energy: -693.258 where: short stacking energy: -284.176 Base-Backbone interact. energy: -0.640 local terms energy: -294.517593 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1151.169658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.169658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.369658 (E_RNA) where: Base-Base interactions energy: -657.781 where: short stacking energy: -266.161 Base-Backbone interact. energy: 0.623 local terms energy: -285.211146 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -74.258 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1134.446852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.446852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.393585 (E_RNA) where: Base-Base interactions energy: -661.334 where: short stacking energy: -274.994 Base-Backbone interact. energy: -0.786 local terms energy: -267.273032 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -75.216 Dist. restrs. and SS energy: -205.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1126.713526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.713526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.093783 (E_RNA) where: Base-Base interactions energy: -642.582 where: short stacking energy: -265.044 Base-Backbone interact. energy: -1.131 local terms energy: -283.380537 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: -199.620 (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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1051.529328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.529328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.572911 (E_RNA) where: Base-Base interactions energy: -590.651 where: short stacking energy: -232.895 Base-Backbone interact. energy: 1.657 local terms energy: -255.578478 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -69.229 Dist. restrs. and SS energy: -206.956 (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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1042.114582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.114582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.142143 (E_RNA) where: Base-Base interactions energy: -574.702 where: short stacking energy: -232.280 Base-Backbone interact. energy: -0.425 local terms energy: -260.015080 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: -206.972 (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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1018.453589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.453589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.869908 (E_RNA) where: Base-Base interactions energy: -577.292 where: short stacking energy: -239.135 Base-Backbone interact. energy: 1.319 local terms energy: -240.896843 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: -201.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1267.880241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.880241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.694172 (E_RNA) where: Base-Base interactions energy: -721.208 where: short stacking energy: -312.007 Base-Backbone interact. energy: -1.705 local terms energy: -339.781161 where: bonds (distance) C4'-P energy: -65.201 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -94.650 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. 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: -1256.349272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.349272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.214129 (E_RNA) where: Base-Base interactions energy: -731.426 where: short stacking energy: -281.189 Base-Backbone interact. energy: 2.052 local terms energy: -321.840098 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -87.232 Dist. restrs. and SS energy: -205.135 (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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1241.025470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.025470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.225470 (E_RNA) where: Base-Base interactions energy: -724.609 where: short stacking energy: -299.300 Base-Backbone interact. energy: -0.453 local terms energy: -307.163855 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -85.543 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1178.451748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.451748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.454835 (E_RNA) where: Base-Base interactions energy: -663.387 where: short stacking energy: -260.810 Base-Backbone interact. energy: -3.208 local terms energy: -304.859879 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: -206.997 (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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1146.643506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.643506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.472377 (E_RNA) where: Base-Base interactions energy: -643.826 where: short stacking energy: -258.783 Base-Backbone interact. energy: -2.496 local terms energy: -295.150687 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -80.176 Dist. restrs. and SS energy: -205.171 (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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1125.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.574395 (E_RNA) where: Base-Base interactions energy: -638.513 where: short stacking energy: -268.977 Base-Backbone interact. energy: -0.374 local terms energy: -277.687728 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -76.412 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1115.075551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.075551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.521270 (E_RNA) where: Base-Base interactions energy: -631.369 where: short stacking energy: -265.156 Base-Backbone interact. energy: 1.806 local terms energy: -283.959036 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -82.263 Dist. restrs. and SS energy: -201.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1044.391799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.391799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.591799 (E_RNA) where: Base-Base interactions energy: -576.678 where: short stacking energy: -233.387 Base-Backbone interact. energy: -0.408 local terms energy: -258.505869 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1045.322504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.322504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.138643 (E_RNA) where: Base-Base interactions energy: -583.053 where: short stacking energy: -235.089 Base-Backbone interact. energy: -0.397 local terms energy: -256.688840 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1017.549420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.549420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.388929 (E_RNA) where: Base-Base interactions energy: -564.232 where: short stacking energy: -218.059 Base-Backbone interact. energy: -1.239 local terms energy: -246.917585 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -63.424 Dist. restrs. and SS energy: -205.160 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1257.727632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.727632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.927632 (E_RNA) where: Base-Base interactions energy: -729.309 where: short stacking energy: -306.405 Base-Backbone interact. energy: -2.683 local terms energy: -316.935201 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -83.613 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1252.875028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.875028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.075028 (E_RNA) where: Base-Base interactions energy: -727.106 where: short stacking energy: -271.918 Base-Backbone interact. energy: -2.431 local terms energy: -314.537641 where: bonds (distance) C4'-P energy: -63.936 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -80.039 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1240.248166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.248166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.448166 (E_RNA) where: Base-Base interactions energy: -703.969 where: short stacking energy: -284.876 Base-Backbone interact. energy: -1.355 local terms energy: -326.124090 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -93.488 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1195.641252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.641252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.289150 (E_RNA) where: Base-Base interactions energy: -668.297 where: short stacking energy: -281.106 Base-Backbone interact. energy: -1.185 local terms energy: -322.807486 where: bonds (distance) C4'-P energy: -62.803 bonds (distance) P-C4' energy: -64.365 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -89.859 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1143.511006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.511006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.516021 (E_RNA) where: Base-Base interactions energy: -652.800 where: short stacking energy: -250.568 Base-Backbone interact. energy: -0.618 local terms energy: -283.097883 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -75.030 Dist. restrs. and SS energy: -206.995 (S_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: 104 Temperature: 1.150000 Total energy: -1150.947928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.947928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.845443 (E_RNA) where: Base-Base interactions energy: -650.315 where: short stacking energy: -273.646 Base-Backbone interact. energy: -1.305 local terms energy: -294.225177 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -81.239 Dist. restrs. and SS energy: -205.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1066.563761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.563761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.208694 (E_RNA) where: Base-Base interactions energy: -605.142 where: short stacking energy: -256.628 Base-Backbone interact. energy: 2.556 local terms energy: -260.622453 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -74.426 Dist. restrs. and SS energy: -203.355 (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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1069.502461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.502461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.171824 (E_RNA) where: Base-Base interactions energy: -607.104 where: short stacking energy: -232.573 Base-Backbone interact. energy: -0.641 local terms energy: -258.426567 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -66.235 Dist. restrs. and SS energy: -203.331 (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: 104 Temperature: 1.300000 Total energy: -1022.240815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.240815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.241142 (E_RNA) where: Base-Base interactions energy: -573.580 where: short stacking energy: -229.165 Base-Backbone interact. energy: 0.978 local terms energy: -242.639202 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1019.252184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.252184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.742959 (E_RNA) where: Base-Base interactions energy: -554.170 where: short stacking energy: -220.086 Base-Backbone interact. energy: 1.737 local terms energy: -265.310464 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: -201.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1260.337143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.337143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.537143 (E_RNA) where: Base-Base interactions energy: -730.299 where: short stacking energy: -295.978 Base-Backbone interact. energy: -0.894 local terms energy: -320.344122 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -90.068 Dist. restrs. and SS energy: -208.800 (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: 105 Temperature: 0.950000 Total energy: -1239.597586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.597586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.797586 (E_RNA) where: Base-Base interactions energy: -714.015 where: short stacking energy: -302.862 Base-Backbone interact. energy: -1.054 local terms energy: -315.729129 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -87.891 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1236.440231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.440231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.640231 (E_RNA) where: Base-Base interactions energy: -709.851 where: short stacking energy: -274.169 Base-Backbone interact. energy: -0.946 local terms energy: -316.843738 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1193.185536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.185536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.385536 (E_RNA) where: Base-Base interactions energy: -687.385 where: short stacking energy: -298.432 Base-Backbone interact. energy: -0.336 local terms energy: -296.664445 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -95.229 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1140.608261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.608261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.808261 (E_RNA) where: Base-Base interactions energy: -636.718 where: short stacking energy: -258.068 Base-Backbone interact. energy: -3.202 local terms energy: -291.887652 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -75.059 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1124.853657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.853657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.389883 (E_RNA) where: Base-Base interactions energy: -637.222 where: short stacking energy: -267.070 Base-Backbone interact. energy: -1.223 local terms energy: -284.944952 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -78.096 Dist. restrs. and SS energy: -201.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1055.866051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.866051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.931807 (E_RNA) where: Base-Base interactions energy: -573.058 where: short stacking energy: -238.159 Base-Backbone interact. energy: -0.695 local terms energy: -275.179036 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: -206.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1046.405143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.405143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.053000 (E_RNA) where: Base-Base interactions energy: -568.815 where: short stacking energy: -231.215 Base-Backbone interact. energy: -0.836 local terms energy: -273.402741 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1039.341507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.341507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.344255 (E_RNA) where: Base-Base interactions energy: -575.918 where: short stacking energy: -228.001 Base-Backbone interact. energy: 2.335 local terms energy: -258.761489 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: -206.997 (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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -999.760981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.760981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.380503 (E_RNA) where: Base-Base interactions energy: -569.920 where: short stacking energy: -225.275 Base-Backbone interact. energy: 4.588 local terms energy: -231.048543 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: -203.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1276.900266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.900266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.702351 (E_RNA) where: Base-Base interactions energy: -732.055 where: short stacking energy: -303.860 Base-Backbone interact. energy: -0.426 local terms energy: -339.221770 where: bonds (distance) C4'-P energy: -69.378 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -91.504 Dist. restrs. and SS energy: -205.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1260.122551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.122551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.322551 (E_RNA) where: Base-Base interactions energy: -722.620 where: short stacking energy: -298.129 Base-Backbone interact. energy: -2.422 local terms energy: -326.280722 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -89.655 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1218.715569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.715569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.718306 (E_RNA) where: Base-Base interactions energy: -700.262 where: short stacking energy: -276.071 Base-Backbone interact. energy: -1.714 local terms energy: -309.742868 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: -206.997 (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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1183.488548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.488548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.357303 (E_RNA) where: Base-Base interactions energy: -673.508 where: short stacking energy: -292.780 Base-Backbone interact. energy: -0.635 local terms energy: -304.213922 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -90.220 Dist. restrs. and SS energy: -205.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1155.310475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.310475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.331617 (E_RNA) where: Base-Base interactions energy: -643.331 where: short stacking energy: -261.769 Base-Backbone interact. energy: 0.082 local terms energy: -305.082049 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: -206.979 (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: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1111.620193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.620193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.487659 (E_RNA) where: Base-Base interactions energy: -628.979 where: short stacking energy: -246.115 Base-Backbone interact. energy: -0.419 local terms energy: -277.089678 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: -205.133 (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: 106 Temperature: 1.200000 Total energy: -1044.106298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.106298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.956075 (E_RNA) where: Base-Base interactions energy: -588.714 where: short stacking energy: -252.793 Base-Backbone interact. energy: -0.052 local terms energy: -250.189678 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1058.274578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.274578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.938956 (E_RNA) where: Base-Base interactions energy: -584.961 where: short stacking energy: -236.706 Base-Backbone interact. energy: -1.475 local terms energy: -268.502414 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -66.564 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1061.201435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.201435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.038399 (E_RNA) where: Base-Base interactions energy: -604.954 where: short stacking energy: -239.308 Base-Backbone interact. energy: -1.594 local terms energy: -249.490838 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: -205.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1016.428242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.428242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.448091 (E_RNA) where: Base-Base interactions energy: -561.021 where: short stacking energy: -214.475 Base-Backbone interact. energy: 0.675 local terms energy: -249.101807 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1290.239245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.239245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.054717 (E_RNA) where: Base-Base interactions energy: -764.600 where: short stacking energy: -306.002 Base-Backbone interact. energy: 1.971 local terms energy: -322.425032 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -73.027 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -90.781 Dist. restrs. and SS energy: -205.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1252.024065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.024065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.992199 (E_RNA) where: Base-Base interactions energy: -732.652 where: short stacking energy: -303.692 Base-Backbone interact. energy: -0.940 local terms energy: -313.399437 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -90.134 Dist. restrs. and SS energy: -205.032 (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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1214.058871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.058871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.072252 (E_RNA) where: Base-Base interactions energy: -702.919 where: short stacking energy: -298.010 Base-Backbone interact. energy: -0.764 local terms energy: -303.388868 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -65.803 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: -206.987 (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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1169.270502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.270502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.616983 (E_RNA) where: Base-Base interactions energy: -656.702 where: short stacking energy: -272.756 Base-Backbone interact. energy: -1.138 local terms energy: -311.777319 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: -199.654 (S_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: 107 Temperature: 1.100000 Total energy: -1155.428937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.428937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.153601 (E_RNA) where: Base-Base interactions energy: -653.538 where: short stacking energy: -257.507 Base-Backbone interact. energy: 1.423 local terms energy: -302.038493 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -87.508 Dist. restrs. and SS energy: -201.275 (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: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1113.951862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.951862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.151862 (E_RNA) where: Base-Base interactions energy: -632.346 where: short stacking energy: -256.571 Base-Backbone interact. energy: -0.505 local terms energy: -272.301035 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -75.544 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1053.284583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.284583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.842614 (E_RNA) where: Base-Base interactions energy: -579.867 where: short stacking energy: -227.951 Base-Backbone interact. energy: 0.549 local terms energy: -272.524293 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: -201.442 (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: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1062.310695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.310695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.768056 (E_RNA) where: Base-Base interactions energy: -608.253 where: short stacking energy: -248.019 Base-Backbone interact. energy: -0.897 local terms energy: -251.618820 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: -201.543 (S_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: -1049.725908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.725908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.417210 (E_RNA) where: Base-Base interactions energy: -580.778 where: short stacking energy: -242.712 Base-Backbone interact. energy: -1.278 local terms energy: -264.361070 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: -203.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1040.251381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.251381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.134244 (E_RNA) where: Base-Base interactions energy: -581.160 where: short stacking energy: -242.311 Base-Backbone interact. energy: -0.219 local terms energy: -253.756056 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: -205.117 (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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1279.096748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.096748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.296748 (E_RNA) where: Base-Base interactions energy: -727.841 where: short stacking energy: -299.942 Base-Backbone interact. energy: -1.010 local terms energy: -341.445995 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -95.511 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1257.973511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.973511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.173511 (E_RNA) where: Base-Base interactions energy: -731.117 where: short stacking energy: -293.125 Base-Backbone interact. energy: -0.860 local terms energy: -317.196450 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -83.443 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1252.064568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.064568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.075003 (E_RNA) where: Base-Base interactions energy: -705.641 where: short stacking energy: -302.941 Base-Backbone interact. energy: -0.288 local terms energy: -339.146163 where: bonds (distance) C4'-P energy: -64.986 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -99.101 Dist. restrs. and SS energy: -206.990 (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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1172.372618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.372618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.239454 (E_RNA) where: Base-Base interactions energy: -663.486 where: short stacking energy: -258.127 Base-Backbone interact. energy: -3.069 local terms energy: -300.684517 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -66.191 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: -205.133 (S_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: 108 Temperature: 1.100000 Total energy: -1149.147919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.147919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.961834 (E_RNA) where: Base-Base interactions energy: -659.714 where: short stacking energy: -268.658 Base-Backbone interact. energy: -0.474 local terms energy: -283.773230 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -78.922 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1103.286671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.286671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.486671 (E_RNA) where: Base-Base interactions energy: -614.718 where: short stacking energy: -256.311 Base-Backbone interact. energy: -0.412 local terms energy: -279.356523 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1074.026987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.026987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.682595 (E_RNA) where: Base-Base interactions energy: -599.379 where: short stacking energy: -244.737 Base-Backbone interact. energy: -0.949 local terms energy: -270.354359 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -69.307 Dist. restrs. and SS energy: -203.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1073.033007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.033007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.860750 (E_RNA) where: Base-Base interactions energy: -592.567 where: short stacking energy: -232.465 Base-Backbone interact. energy: 0.751 local terms energy: -276.045061 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -72.113 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1036.398014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.398014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.598014 (E_RNA) where: Base-Base interactions energy: -565.653 where: short stacking energy: -228.568 Base-Backbone interact. energy: 1.077 local terms energy: -263.022106 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1011.716920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.716920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.916920 (E_RNA) where: Base-Base interactions energy: -552.882 where: short stacking energy: -217.632 Base-Backbone interact. energy: 0.060 local terms energy: -250.094979 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1277.592828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.592828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.402558 (E_RNA) where: Base-Base interactions energy: -737.775 where: short stacking energy: -313.490 Base-Backbone interact. energy: -1.510 local terms energy: -333.118150 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -96.001 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1254.978587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.978587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.178587 (E_RNA) where: Base-Base interactions energy: -728.000 where: short stacking energy: -299.647 Base-Backbone interact. energy: -0.681 local terms energy: -317.497410 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -87.808 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1243.687957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.687957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.695009 (E_RNA) where: Base-Base interactions energy: -716.978 where: short stacking energy: -304.923 Base-Backbone interact. energy: -1.329 local terms energy: -318.388200 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -94.443 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1176.103117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.103117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.741208 (E_RNA) where: Base-Base interactions energy: -679.743 where: short stacking energy: -271.942 Base-Backbone interact. energy: -1.096 local terms energy: -291.902328 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: -203.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1174.653686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.653686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.365316 (E_RNA) where: Base-Base interactions energy: -677.670 where: short stacking energy: -269.587 Base-Backbone interact. energy: -1.420 local terms energy: -292.275828 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -83.404 Dist. restrs. and SS energy: -203.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1086.977501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.977501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.999377 (E_RNA) where: Base-Base interactions energy: -611.776 where: short stacking energy: -238.800 Base-Backbone interact. energy: -0.616 local terms energy: -267.607126 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -72.964 Dist. restrs. and SS energy: -206.978 (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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1092.849853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.849853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.715436 (E_RNA) where: Base-Base interactions energy: -624.512 where: short stacking energy: -266.194 Base-Backbone interact. energy: -0.600 local terms energy: -262.603794 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -79.945 Dist. restrs. and SS energy: -205.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1056.008826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.008826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.013529 (E_RNA) where: Base-Base interactions energy: -583.540 where: short stacking energy: -241.187 Base-Backbone interact. energy: -0.168 local terms energy: -265.305610 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1033.810505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.810505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.901360 (E_RNA) where: Base-Base interactions energy: -585.325 where: short stacking energy: -241.402 Base-Backbone interact. energy: -0.252 local terms energy: -250.324804 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: -197.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1004.754662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.754662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.614880 (E_RNA) where: Base-Base interactions energy: -577.741 where: short stacking energy: -238.169 Base-Backbone interact. energy: -0.752 local terms energy: -221.122550 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: -205.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1277.233940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.233940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.266450 (E_RNA) where: Base-Base interactions energy: -750.119 where: short stacking energy: -302.569 Base-Backbone interact. energy: -1.786 local terms energy: -318.362344 where: bonds (distance) C4'-P energy: -61.423 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -88.963 Dist. restrs. and SS energy: -206.967 (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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1256.333998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.333998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.345158 (E_RNA) where: Base-Base interactions energy: -731.088 where: short stacking energy: -322.607 Base-Backbone interact. energy: -0.718 local terms energy: -317.538570 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -91.135 Dist. restrs. and SS energy: -206.989 (S_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: 110 Temperature: 1.000000 Total energy: -1212.143777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.143777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.195991 (E_RNA) where: Base-Base interactions energy: -678.583 where: short stacking energy: -282.599 Base-Backbone interact. energy: -3.198 local terms energy: -323.414895 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: -206.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1194.993254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.993254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.837048 (E_RNA) where: Base-Base interactions energy: -688.017 where: short stacking energy: -284.240 Base-Backbone interact. energy: -2.445 local terms energy: -299.374225 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: -205.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1156.310214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.310214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.339302 (E_RNA) where: Base-Base interactions energy: -644.988 where: short stacking energy: -245.515 Base-Backbone interact. energy: -3.018 local terms energy: -301.332803 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: -206.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1099.024587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.024587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.049170 (E_RNA) where: Base-Base interactions energy: -630.915 where: short stacking energy: -267.467 Base-Backbone interact. energy: -0.326 local terms energy: -260.808647 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -77.376 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1079.436499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.436499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.636499 (E_RNA) where: Base-Base interactions energy: -600.952 where: short stacking energy: -240.191 Base-Backbone interact. energy: -0.391 local terms energy: -269.293253 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -76.802 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1072.767491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.767491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.449502 (E_RNA) where: Base-Base interactions energy: -601.204 where: short stacking energy: -253.149 Base-Backbone interact. energy: -0.265 local terms energy: -267.980547 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -73.991 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1041.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.201675 (E_RNA) where: Base-Base interactions energy: -570.363 where: short stacking energy: -226.297 Base-Backbone interact. energy: -0.348 local terms energy: -271.490791 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: -199.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1022.234417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.234417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.086007 (E_RNA) where: Base-Base interactions energy: -594.734 where: short stacking energy: -237.409 Base-Backbone interact. energy: -0.740 local terms energy: -221.612619 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -63.914 Dist. restrs. and SS energy: -205.148 (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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1276.268811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.268811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.334208 (E_RNA) where: Base-Base interactions energy: -749.756 where: short stacking energy: -308.218 Base-Backbone interact. energy: -0.611 local terms energy: -318.966494 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -91.943 Dist. restrs. and SS energy: -206.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1269.726897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.726897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.732437 (E_RNA) where: Base-Base interactions energy: -735.612 where: short stacking energy: -319.517 Base-Backbone interact. energy: -0.585 local terms energy: -326.535124 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -99.481 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1205.456605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.456605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.136830 (E_RNA) where: Base-Base interactions energy: -692.498 where: short stacking energy: -284.454 Base-Backbone interact. energy: -2.246 local terms energy: -307.392805 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -86.080 Dist. restrs. and SS energy: -203.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1204.079354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.079354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.912479 (E_RNA) where: Base-Base interactions energy: -687.161 where: short stacking energy: -282.735 Base-Backbone interact. energy: -0.203 local terms energy: -311.548857 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -87.466 Dist. restrs. and SS energy: -205.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1179.138186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.138186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.978461 (E_RNA) where: Base-Base interactions energy: -669.716 where: short stacking energy: -264.164 Base-Backbone interact. energy: 4.101 local terms energy: -308.363348 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -74.588 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1125.506369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.506369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.706369 (E_RNA) where: Base-Base interactions energy: -627.273 where: short stacking energy: -259.634 Base-Backbone interact. energy: -1.245 local terms energy: -288.187734 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1087.121698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.121698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.156321 (E_RNA) where: Base-Base interactions energy: -598.901 where: short stacking energy: -240.693 Base-Backbone interact. energy: -0.640 local terms energy: -280.615636 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -80.495 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1093.781853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.781853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.441777 (E_RNA) where: Base-Base interactions energy: -610.751 where: short stacking energy: -252.983 Base-Backbone interact. energy: -1.881 local terms energy: -277.809803 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -81.750 Dist. restrs. and SS energy: -203.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1021.704620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.704620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.959262 (E_RNA) where: Base-Base interactions energy: -576.609 where: short stacking energy: -234.537 Base-Backbone interact. energy: 1.571 local terms energy: -248.921712 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: -197.745 (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: 111 Temperature: 1.350000 Total energy: -1029.048668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.048668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.366043 (E_RNA) where: Base-Base interactions energy: -571.776 where: short stacking energy: -252.581 Base-Backbone interact. energy: 3.109 local terms energy: -260.698781 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: -199.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1270.240486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.240486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.256295 (E_RNA) where: Base-Base interactions energy: -734.266 where: short stacking energy: -315.289 Base-Backbone interact. energy: -1.563 local terms energy: -327.427405 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -67.702 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -91.783 Dist. restrs. and SS energy: -206.984 (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: 112 Temperature: 0.950000 Total energy: -1249.307154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.307154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.782190 (E_RNA) where: Base-Base interactions energy: -740.256 where: short stacking energy: -286.841 Base-Backbone interact. energy: -0.334 local terms energy: -307.192649 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: -201.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1196.763242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.763242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.613685 (E_RNA) where: Base-Base interactions energy: -688.270 where: short stacking energy: -270.373 Base-Backbone interact. energy: 0.089 local terms energy: -303.432644 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -82.665 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1187.071353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.071353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.786397 (E_RNA) where: Base-Base interactions energy: -692.352 where: short stacking energy: -292.641 Base-Backbone interact. energy: -1.064 local terms energy: -290.369774 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -88.003 Dist. restrs. and SS energy: -203.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1160.239686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.239686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.858539 (E_RNA) where: Base-Base interactions energy: -668.145 where: short stacking energy: -272.092 Base-Backbone interact. energy: -1.321 local terms energy: -287.391745 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -83.534 Dist. restrs. and SS energy: -203.381 (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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1150.612910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.612910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.628754 (E_RNA) where: Base-Base interactions energy: -638.727 where: short stacking energy: -267.604 Base-Backbone interact. energy: -0.763 local terms energy: -304.138990 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -85.054 Dist. restrs. and SS energy: -206.984 (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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1092.271477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.271477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.136413 (E_RNA) where: Base-Base interactions energy: -619.357 where: short stacking energy: -245.397 Base-Backbone interact. energy: -1.079 local terms energy: -266.700338 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -77.041 Dist. restrs. and SS energy: -205.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1069.991712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.991712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.575170 (E_RNA) where: Base-Base interactions energy: -586.563 where: short stacking energy: -231.360 Base-Backbone interact. energy: -1.239 local terms energy: -280.773169 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: -201.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1031.431547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.431547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.250577 (E_RNA) where: Base-Base interactions energy: -574.871 where: short stacking energy: -224.141 Base-Backbone interact. energy: 0.033 local terms energy: -251.412776 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: -205.181 (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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -996.294411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.294411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.938603 (E_RNA) where: Base-Base interactions energy: -554.835 where: short stacking energy: -221.680 Base-Backbone interact. energy: -0.493 local terms energy: -237.610624 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1255.519877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.519877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.719877 (E_RNA) where: Base-Base interactions energy: -726.929 where: short stacking energy: -308.164 Base-Backbone interact. energy: -0.823 local terms energy: -318.968339 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -69.205 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -94.505 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1260.392121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.392121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.658567 (E_RNA) where: Base-Base interactions energy: -746.631 where: short stacking energy: -297.176 Base-Backbone interact. energy: -1.386 local terms energy: -312.641863 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -85.138 Dist. restrs. and SS energy: -199.734 (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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1219.483522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.483522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.683522 (E_RNA) where: Base-Base interactions energy: -705.767 where: short stacking energy: -288.980 Base-Backbone interact. energy: -1.292 local terms energy: -303.624816 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -85.844 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1161.363545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.363545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.629146 (E_RNA) where: Base-Base interactions energy: -674.385 where: short stacking energy: -288.692 Base-Backbone interact. energy: 1.085 local terms energy: -288.329119 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -80.074 Dist. restrs. and SS energy: -199.734 (S_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: 113 Temperature: 1.100000 Total energy: -1162.118462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.118462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.922410 (E_RNA) where: Base-Base interactions energy: -644.197 where: short stacking energy: -275.348 Base-Backbone interact. energy: -1.186 local terms energy: -311.539183 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: -205.196 (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: 113 Temperature: 1.150000 Total energy: -1151.216972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.216972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.224138 (E_RNA) where: Base-Base interactions energy: -651.505 where: short stacking energy: -270.110 Base-Backbone interact. energy: -1.133 local terms energy: -291.585380 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1131.871047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.871047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.071047 (E_RNA) where: Base-Base interactions energy: -636.485 where: short stacking energy: -263.746 Base-Backbone interact. energy: -0.563 local terms energy: -286.023053 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1084.654693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.654693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.664074 (E_RNA) where: Base-Base interactions energy: -627.861 where: short stacking energy: -273.709 Base-Backbone interact. energy: -0.366 local terms energy: -249.437000 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1038.543383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.543383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.775166 (E_RNA) where: Base-Base interactions energy: -571.541 where: short stacking energy: -217.124 Base-Backbone interact. energy: -0.715 local terms energy: -268.519524 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: -197.768 (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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1018.362938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.362938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.039826 (E_RNA) where: Base-Base interactions energy: -567.942 where: short stacking energy: -216.886 Base-Backbone interact. energy: 1.314 local terms energy: -248.412480 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: -203.323 (S_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: 114 Temperature: 0.900000 Total energy: -1267.940638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.940638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.760676 (E_RNA) where: Base-Base interactions energy: -746.086 where: short stacking energy: -304.200 Base-Backbone interact. energy: -0.404 local terms energy: -316.270883 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -72.648 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -88.935 Dist. restrs. and SS energy: -205.180 (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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1240.219954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.219954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.064809 (E_RNA) where: Base-Base interactions energy: -738.761 where: short stacking energy: -299.148 Base-Backbone interact. energy: -1.739 local terms energy: -294.565027 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: -205.155 (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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1184.065557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.065557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.104751 (E_RNA) where: Base-Base interactions energy: -663.793 where: short stacking energy: -282.914 Base-Backbone interact. energy: -1.652 local terms energy: -311.659904 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -72.260 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: -206.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1197.793868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.793868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.623171 (E_RNA) where: Base-Base interactions energy: -679.686 where: short stacking energy: -295.178 Base-Backbone interact. energy: 0.724 local terms energy: -313.661157 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -49.266 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: -205.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1172.383079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.383079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.583079 (E_RNA) where: Base-Base interactions energy: -681.269 where: short stacking energy: -277.434 Base-Backbone interact. energy: -0.844 local terms energy: -281.469978 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1150.099728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.099728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.106872 (E_RNA) where: Base-Base interactions energy: -649.783 where: short stacking energy: -262.578 Base-Backbone interact. energy: -0.730 local terms energy: -292.593465 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1104.043276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.043276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.095974 (E_RNA) where: Base-Base interactions energy: -628.063 where: short stacking energy: -259.908 Base-Backbone interact. energy: -1.518 local terms energy: -267.514524 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -83.539 Dist. restrs. and SS energy: -206.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1070.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.162803 (E_RNA) where: Base-Base interactions energy: -612.276 where: short stacking energy: -241.482 Base-Backbone interact. energy: -2.065 local terms energy: -254.822184 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: -201.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1040.267921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.267921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.334778 (E_RNA) where: Base-Base interactions energy: -587.483 where: short stacking energy: -222.174 Base-Backbone interact. energy: -0.920 local terms energy: -244.931839 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: -206.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1006.345362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.345362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.663530 (E_RNA) where: Base-Base interactions energy: -552.382 where: short stacking energy: -211.951 Base-Backbone interact. energy: -0.551 local terms energy: -253.729856 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: -199.682 (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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1263.194884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.194884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.394884 (E_RNA) where: Base-Base interactions energy: -730.311 where: short stacking energy: -310.077 Base-Backbone interact. energy: -1.433 local terms energy: -322.650698 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -69.958 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -96.044 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1240.818345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.818345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.018345 (E_RNA) where: Base-Base interactions energy: -726.502 where: short stacking energy: -287.828 Base-Backbone interact. energy: -0.120 local terms energy: -305.396343 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1210.554092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.554092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.571872 (E_RNA) where: Base-Base interactions energy: -702.031 where: short stacking energy: -287.931 Base-Backbone interact. energy: -1.703 local terms energy: -299.837474 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -84.718 Dist. restrs. and SS energy: -206.982 (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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1187.970410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.970410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.658471 (E_RNA) where: Base-Base interactions energy: -678.108 where: short stacking energy: -267.431 Base-Backbone interact. energy: -2.101 local terms energy: -304.449009 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -87.456 Dist. restrs. and SS energy: -203.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1158.242600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.242600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.065462 (E_RNA) where: Base-Base interactions energy: -668.471 where: short stacking energy: -267.558 Base-Backbone interact. energy: -0.819 local terms energy: -283.775188 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1132.583675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.583675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.607997 (E_RNA) where: Base-Base interactions energy: -635.286 where: short stacking energy: -248.369 Base-Backbone interact. energy: -3.164 local terms energy: -287.158121 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -79.251 Dist. restrs. and SS energy: -206.976 (S_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: 115 Temperature: 1.200000 Total energy: -1139.602369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.602369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.511808 (E_RNA) where: Base-Base interactions energy: -636.809 where: short stacking energy: -263.725 Base-Backbone interact. energy: -1.392 local terms energy: -296.310165 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -79.924 Dist. restrs. and SS energy: -205.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1061.824011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.824011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.850788 (E_RNA) where: Base-Base interactions energy: -575.605 where: short stacking energy: -245.692 Base-Backbone interact. energy: 1.876 local terms energy: -281.121954 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: -206.973 (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: 115 Temperature: 1.300000 Total energy: -1050.513260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.513260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.386619 (E_RNA) where: Base-Base interactions energy: -569.697 where: short stacking energy: -226.351 Base-Backbone interact. energy: -0.905 local terms energy: -274.784609 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -71.972 Dist. restrs. and SS energy: -205.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1034.100964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.100964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.934556 (E_RNA) where: Base-Base interactions energy: -587.386 where: short stacking energy: -246.003 Base-Backbone interact. energy: 0.757 local terms energy: -242.305339 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1289.271730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.271730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.284783 (E_RNA) where: Base-Base interactions energy: -756.771 where: short stacking energy: -302.575 Base-Backbone interact. energy: -1.822 local terms energy: -323.691739 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -88.687 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1223.072451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.072451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.272451 (E_RNA) where: Base-Base interactions energy: -701.773 where: short stacking energy: -301.492 Base-Backbone interact. energy: -0.633 local terms energy: -311.865899 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -93.557 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1223.830002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.830002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.336567 (E_RNA) where: Base-Base interactions energy: -708.831 where: short stacking energy: -302.337 Base-Backbone interact. energy: -1.530 local terms energy: -311.975747 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -100.397 Dist. restrs. and SS energy: -201.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1184.062790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.062790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.064812 (E_RNA) where: Base-Base interactions energy: -679.944 where: short stacking energy: -284.860 Base-Backbone interact. energy: -0.407 local terms energy: -296.713461 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -80.197 Dist. restrs. and SS energy: -206.998 (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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1130.718408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.718408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.721793 (E_RNA) where: Base-Base interactions energy: -633.367 where: short stacking energy: -271.725 Base-Backbone interact. energy: -0.770 local terms energy: -289.585071 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1108.573350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.573350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.065571 (E_RNA) where: Base-Base interactions energy: -615.645 where: short stacking energy: -243.684 Base-Backbone interact. energy: -3.781 local terms energy: -287.639942 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: -201.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1108.432548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.432548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.448362 (E_RNA) where: Base-Base interactions energy: -644.164 where: short stacking energy: -253.401 Base-Backbone interact. energy: -1.657 local terms energy: -255.626510 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: -206.984 (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: 116 Temperature: 1.250000 Total energy: -1056.127994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.127994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.977533 (E_RNA) where: Base-Base interactions energy: -600.417 where: short stacking energy: -226.972 Base-Backbone interact. energy: -0.509 local terms energy: -250.051578 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1029.327017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.327017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.605759 (E_RNA) where: Base-Base interactions energy: -573.952 where: short stacking energy: -237.810 Base-Backbone interact. energy: 0.530 local terms energy: -256.183985 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: -199.721 (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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1027.126865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.126865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.735428 (E_RNA) where: Base-Base interactions energy: -567.080 where: short stacking energy: -235.117 Base-Backbone interact. energy: 0.653 local terms energy: -259.308469 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: -201.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1278.181369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.181369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.212148 (E_RNA) where: Base-Base interactions energy: -752.603 where: short stacking energy: -301.350 Base-Backbone interact. energy: -1.609 local terms energy: -316.999650 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -92.211 Dist. restrs. and SS energy: -206.969 (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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1236.870678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.870678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.871588 (E_RNA) where: Base-Base interactions energy: -715.289 where: short stacking energy: -290.950 Base-Backbone interact. energy: -1.015 local terms energy: -313.567520 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -85.698 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1222.035784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.035784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.900263 (E_RNA) where: Base-Base interactions energy: -703.020 where: short stacking energy: -291.195 Base-Backbone interact. energy: -1.828 local terms energy: -312.053053 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -88.770 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1180.131504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.131504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.785652 (E_RNA) where: Base-Base interactions energy: -684.557 where: short stacking energy: -281.511 Base-Backbone interact. energy: -0.898 local terms energy: -291.330924 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -86.003 Dist. restrs. and SS energy: -203.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1154.052268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.052268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.252268 (E_RNA) where: Base-Base interactions energy: -642.495 where: short stacking energy: -251.469 Base-Backbone interact. energy: -0.599 local terms energy: -302.158146 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -62.509 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1126.629583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.629583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.086711 (E_RNA) where: Base-Base interactions energy: -634.005 where: short stacking energy: -235.470 Base-Backbone interact. energy: -1.677 local terms energy: -289.404913 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: -201.543 (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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1109.849587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.849587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.857870 (E_RNA) where: Base-Base interactions energy: -619.775 where: short stacking energy: -250.400 Base-Backbone interact. energy: -2.103 local terms energy: -280.979686 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -78.565 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1084.212731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.212731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.133719 (E_RNA) where: Base-Base interactions energy: -611.357 where: short stacking energy: -246.752 Base-Backbone interact. energy: -1.204 local terms energy: -266.572972 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: -205.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1020.368049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.368049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.469847 (E_RNA) where: Base-Base interactions energy: -568.795 where: short stacking energy: -230.254 Base-Backbone interact. energy: 0.062 local terms energy: -253.736157 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: -197.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1043.187061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.187061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.151788 (E_RNA) where: Base-Base interactions energy: -589.491 where: short stacking energy: -235.582 Base-Backbone interact. energy: -1.735 local terms energy: -255.926154 where: bonds (distance) C4'-P energy: -59.472 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: -196.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1277.720141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.720141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.756786 (E_RNA) where: Base-Base interactions energy: -739.470 where: short stacking energy: -295.315 Base-Backbone interact. energy: -0.449 local terms energy: -330.837085 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -72.566 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -89.623 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1235.367010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.367010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.043586 (E_RNA) where: Base-Base interactions energy: -711.336 where: short stacking energy: -296.660 Base-Backbone interact. energy: 0.418 local terms energy: -321.126172 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -86.534 Dist. restrs. and SS energy: -203.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1232.658680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.658680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.192654 (E_RNA) where: Base-Base interactions energy: -712.826 where: short stacking energy: -292.677 Base-Backbone interact. energy: -1.202 local terms energy: -317.164846 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -89.254 Dist. restrs. and SS energy: -201.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1134.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.789437 (E_RNA) where: Base-Base interactions energy: -645.774 where: short stacking energy: -262.073 Base-Backbone interact. energy: -0.903 local terms energy: -279.112085 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -84.426 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1168.068590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.068590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.882805 (E_RNA) where: Base-Base interactions energy: -660.684 where: short stacking energy: -287.698 Base-Backbone interact. energy: -1.636 local terms energy: -300.563078 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -84.211 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1113.585733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.585733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.318792 (E_RNA) where: Base-Base interactions energy: -635.992 where: short stacking energy: -246.330 Base-Backbone interact. energy: -1.514 local terms energy: -272.813332 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -76.414 Dist. restrs. and SS energy: -203.267 (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: 118 Temperature: 1.200000 Total energy: -1142.237617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.237617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.947837 (E_RNA) where: Base-Base interactions energy: -654.108 where: short stacking energy: -266.103 Base-Backbone interact. energy: -0.555 local terms energy: -284.284937 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: -203.290 (S_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: 118 Temperature: 1.250000 Total energy: -1050.815012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.815012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.015012 (E_RNA) where: Base-Base interactions energy: -595.506 where: short stacking energy: -237.779 Base-Backbone interact. energy: 1.463 local terms energy: -247.971502 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1011.058971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.058971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.184926 (E_RNA) where: Base-Base interactions energy: -575.255 where: short stacking energy: -230.096 Base-Backbone interact. energy: -0.137 local terms energy: -237.792188 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: -197.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1037.813646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.813646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.671281 (E_RNA) where: Base-Base interactions energy: -592.491 where: short stacking energy: -232.492 Base-Backbone interact. energy: -0.231 local terms energy: -239.949308 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: -205.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1268.736230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.736230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.665997 (E_RNA) where: Base-Base interactions energy: -750.484 where: short stacking energy: -291.616 Base-Backbone interact. energy: -0.626 local terms energy: -312.555886 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -86.007 Dist. restrs. and SS energy: -205.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1249.866728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.866728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.066728 (E_RNA) where: Base-Base interactions energy: -726.130 where: short stacking energy: -305.717 Base-Backbone interact. energy: -0.547 local terms energy: -314.390143 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1212.719152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.719152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.768356 (E_RNA) where: Base-Base interactions energy: -688.098 where: short stacking energy: -274.149 Base-Backbone interact. energy: -1.055 local terms energy: -316.615591 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -84.339 Dist. restrs. and SS energy: -206.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1182.360131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.360131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.838505 (E_RNA) where: Base-Base interactions energy: -684.115 where: short stacking energy: -263.259 Base-Backbone interact. energy: 1.193 local terms energy: -297.916668 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: -201.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1131.516248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.516248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.008835 (E_RNA) where: Base-Base interactions energy: -628.993 where: short stacking energy: -256.012 Base-Backbone interact. energy: 0.470 local terms energy: -301.485629 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -81.641 Dist. restrs. and SS energy: -201.507 (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: 119 Temperature: 1.150000 Total energy: -1100.598947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.598947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.431227 (E_RNA) where: Base-Base interactions energy: -624.635 where: short stacking energy: -249.725 Base-Backbone interact. energy: -1.035 local terms energy: -280.761268 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: -194.168 (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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1126.170775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.170775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.197993 (E_RNA) where: Base-Base interactions energy: -621.801 where: short stacking energy: -255.708 Base-Backbone interact. energy: 0.503 local terms energy: -297.899320 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: -206.973 (S_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: 119 Temperature: 1.250000 Total energy: -1045.973108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.973108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.419357 (E_RNA) where: Base-Base interactions energy: -570.456 where: short stacking energy: -222.500 Base-Backbone interact. energy: -0.345 local terms energy: -273.618776 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -45.719 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: -201.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1046.512609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.512609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.814372 (E_RNA) where: Base-Base interactions energy: -599.840 where: short stacking energy: -237.461 Base-Backbone interact. energy: -0.813 local terms energy: -246.162100 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: -199.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1058.865834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.865834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.131352 (E_RNA) where: Base-Base interactions energy: -601.244 where: short stacking energy: -223.235 Base-Backbone interact. energy: 0.249 local terms energy: -258.136405 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: -199.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1306.825839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.825839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.892931 (E_RNA) where: Base-Base interactions energy: -772.771 where: short stacking energy: -331.439 Base-Backbone interact. energy: 1.879 local terms energy: -329.000939 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -68.541 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -90.708 Dist. restrs. and SS energy: -206.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1258.951173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.951173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.962481 (E_RNA) where: Base-Base interactions energy: -719.068 where: short stacking energy: -311.647 Base-Backbone interact. energy: -0.769 local terms energy: -332.125775 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -98.384 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1214.968121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.968121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.168121 (E_RNA) where: Base-Base interactions energy: -700.797 where: short stacking energy: -283.332 Base-Backbone interact. energy: -0.699 local terms energy: -304.672259 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -90.742 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1188.305836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.305836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.505836 (E_RNA) where: Base-Base interactions energy: -684.645 where: short stacking energy: -282.167 Base-Backbone interact. energy: -1.163 local terms energy: -293.697823 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1119.297370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.297370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.829337 (E_RNA) where: Base-Base interactions energy: -638.459 where: short stacking energy: -255.403 Base-Backbone interact. energy: 1.942 local terms energy: -283.312638 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -76.719 Dist. restrs. and SS energy: -199.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1119.289172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.289172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.154922 (E_RNA) where: Base-Base interactions energy: -628.910 where: short stacking energy: -264.952 Base-Backbone interact. energy: -0.664 local terms energy: -284.581028 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: -205.134 (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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1091.631316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.631316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.831316 (E_RNA) where: Base-Base interactions energy: -609.617 where: short stacking energy: -245.260 Base-Backbone interact. energy: -0.693 local terms energy: -272.522038 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1070.044173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.044173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.063809 (E_RNA) where: Base-Base interactions energy: -615.674 where: short stacking energy: -242.564 Base-Backbone interact. energy: -1.165 local terms energy: -246.224811 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1081.178115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.178115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.024376 (E_RNA) where: Base-Base interactions energy: -613.675 where: short stacking energy: -250.189 Base-Backbone interact. energy: 1.331 local terms energy: -263.680854 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -72.537 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1020.405246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.405246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.403041 (E_RNA) where: Base-Base interactions energy: -573.504 where: short stacking energy: -231.421 Base-Backbone interact. energy: 0.487 local terms energy: -251.385872 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: -196.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1282.972163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.972163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.172163 (E_RNA) where: Base-Base interactions energy: -751.130 where: short stacking energy: -297.701 Base-Backbone interact. energy: -0.771 local terms energy: -322.270766 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -89.428 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1251.713385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.713385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.716108 (E_RNA) where: Base-Base interactions energy: -709.744 where: short stacking energy: -293.711 Base-Backbone interact. energy: -0.711 local terms energy: -334.261039 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -92.500 Dist. restrs. and SS energy: -206.997 (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: 121 Temperature: 1.000000 Total energy: -1221.991499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.991499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.818163 (E_RNA) where: Base-Base interactions energy: -712.844 where: short stacking energy: -286.069 Base-Backbone interact. energy: -0.153 local terms energy: -303.821640 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: -205.173 (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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1185.811479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.811479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.011479 (E_RNA) where: Base-Base interactions energy: -686.529 where: short stacking energy: -297.294 Base-Backbone interact. energy: -2.490 local terms energy: -287.992315 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -78.650 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1128.247136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.247136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.968407 (E_RNA) where: Base-Base interactions energy: -655.261 where: short stacking energy: -270.058 Base-Backbone interact. energy: -0.763 local terms energy: -268.945084 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: -203.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1129.221531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.221531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.231319 (E_RNA) where: Base-Base interactions energy: -627.833 where: short stacking energy: -252.907 Base-Backbone interact. energy: -0.306 local terms energy: -294.091773 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -82.154 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1105.479183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.479183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.111808 (E_RNA) where: Base-Base interactions energy: -637.529 where: short stacking energy: -252.509 Base-Backbone interact. energy: -0.278 local terms energy: -264.305120 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -68.208 Dist. restrs. and SS energy: -203.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1100.554089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.554089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.381563 (E_RNA) where: Base-Base interactions energy: -625.482 where: short stacking energy: -255.465 Base-Backbone interact. energy: -0.765 local terms energy: -269.135247 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1092.298908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.298908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.212680 (E_RNA) where: Base-Base interactions energy: -614.005 where: short stacking energy: -245.443 Base-Backbone interact. energy: -2.016 local terms energy: -271.191371 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: -205.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1021.934709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.934709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.945889 (E_RNA) where: Base-Base interactions energy: -565.779 where: short stacking energy: -220.148 Base-Backbone interact. energy: -0.618 local terms energy: -248.548761 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1277.668851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.668851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.868851 (E_RNA) where: Base-Base interactions energy: -738.267 where: short stacking energy: -297.204 Base-Backbone interact. energy: -1.995 local terms energy: -328.606137 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -88.736 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1249.209927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.209927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.227107 (E_RNA) where: Base-Base interactions energy: -724.378 where: short stacking energy: -290.649 Base-Backbone interact. energy: -0.958 local terms energy: -316.891666 where: bonds (distance) C4'-P energy: -59.658 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -87.961 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1214.558162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.558162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.381686 (E_RNA) where: Base-Base interactions energy: -688.859 where: short stacking energy: -274.086 Base-Backbone interact. energy: -3.422 local terms energy: -317.100595 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -89.068 Dist. restrs. and SS energy: -205.176 (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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1202.251391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.251391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.903337 (E_RNA) where: Base-Base interactions energy: -666.557 where: short stacking energy: -272.939 Base-Backbone interact. energy: -0.607 local terms energy: -331.738726 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -50.917 tors. eta vs tors. theta energy: -89.486 Dist. restrs. and SS energy: -203.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1125.059773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.059773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.080895 (E_RNA) where: Base-Base interactions energy: -635.020 where: short stacking energy: -262.654 Base-Backbone interact. energy: -0.686 local terms energy: -282.375481 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -68.202 Dist. restrs. and SS energy: -206.979 (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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1108.359118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.359118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.368148 (E_RNA) where: Base-Base interactions energy: -629.947 where: short stacking energy: -257.323 Base-Backbone interact. energy: -0.744 local terms energy: -270.677239 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1109.776095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.776095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.976095 (E_RNA) where: Base-Base interactions energy: -628.350 where: short stacking energy: -260.096 Base-Backbone interact. energy: -1.543 local terms energy: -271.082557 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -79.613 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1080.377931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.377931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.010886 (E_RNA) where: Base-Base interactions energy: -593.412 where: short stacking energy: -243.430 Base-Backbone interact. energy: -0.842 local terms energy: -282.757150 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: -203.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1049.001034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.001034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.865282 (E_RNA) where: Base-Base interactions energy: -587.603 where: short stacking energy: -237.149 Base-Backbone interact. energy: -2.139 local terms energy: -254.123109 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1023.173859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.173859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.555738 (E_RNA) where: Base-Base interactions energy: -579.885 where: short stacking energy: -233.101 Base-Backbone interact. energy: -0.137 local terms energy: -243.532928 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: -199.618 (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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1284.071396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.071396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.889197 (E_RNA) where: Base-Base interactions energy: -751.375 where: short stacking energy: -289.895 Base-Backbone interact. energy: -0.109 local terms energy: -327.405234 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -87.053 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1280.879738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.879738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.079738 (E_RNA) where: Base-Base interactions energy: -751.220 where: short stacking energy: -315.382 Base-Backbone interact. energy: -1.361 local terms energy: -319.498772 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -91.382 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1192.745407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.745407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.571426 (E_RNA) where: Base-Base interactions energy: -671.027 where: short stacking energy: -294.017 Base-Backbone interact. energy: -1.513 local terms energy: -315.031065 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1177.374425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.374425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.013491 (E_RNA) where: Base-Base interactions energy: -655.583 where: short stacking energy: -292.248 Base-Backbone interact. energy: 2.141 local terms energy: -320.571584 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -90.036 Dist. restrs. and SS energy: -203.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1185.642171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.642171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.112444 (E_RNA) where: Base-Base interactions energy: -673.113 where: short stacking energy: -284.689 Base-Backbone interact. energy: -1.132 local terms energy: -309.867479 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -90.439 Dist. restrs. and SS energy: -201.530 (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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1129.549463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.549463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.227284 (E_RNA) where: Base-Base interactions energy: -633.932 where: short stacking energy: -270.541 Base-Backbone interact. energy: 1.112 local terms energy: -293.407040 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: -203.322 (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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1083.220715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.220715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.659877 (E_RNA) where: Base-Base interactions energy: -609.162 where: short stacking energy: -243.033 Base-Backbone interact. energy: -0.900 local terms energy: -271.598060 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: -201.561 (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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1080.376340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.376340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.028430 (E_RNA) where: Base-Base interactions energy: -620.696 where: short stacking energy: -261.039 Base-Backbone interact. energy: -1.376 local terms energy: -254.955837 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -74.132 Dist. restrs. and SS energy: -203.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1022.395028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.395028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.595028 (E_RNA) where: Base-Base interactions energy: -579.261 where: short stacking energy: -226.675 Base-Backbone interact. energy: -0.345 local terms energy: -233.989682 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1022.572296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.572296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.047748 (E_RNA) where: Base-Base interactions energy: -566.999 where: short stacking energy: -217.112 Base-Backbone interact. energy: -1.238 local terms energy: -252.810293 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: -201.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1289.644072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.644072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.844072 (E_RNA) where: Base-Base interactions energy: -746.927 where: short stacking energy: -319.646 Base-Backbone interact. energy: -1.327 local terms energy: -332.590039 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -71.770 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -92.673 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1274.225131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.225131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.425131 (E_RNA) where: Base-Base interactions energy: -740.429 where: short stacking energy: -288.033 Base-Backbone interact. energy: -1.502 local terms energy: -323.493749 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -71.742 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1226.734506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.734506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.540525 (E_RNA) where: Base-Base interactions energy: -713.825 where: short stacking energy: -290.709 Base-Backbone interact. energy: -1.103 local terms energy: -306.613021 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: -205.194 (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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1156.467392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.467392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.667392 (E_RNA) where: Base-Base interactions energy: -656.658 where: short stacking energy: -275.692 Base-Backbone interact. energy: -0.778 local terms energy: -290.231582 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -82.271 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1155.211812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.211812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.775120 (E_RNA) where: Base-Base interactions energy: -659.730 where: short stacking energy: -274.655 Base-Backbone interact. energy: -0.475 local terms energy: -293.570104 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: -201.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1135.109026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.109026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.170230 (E_RNA) where: Base-Base interactions energy: -631.490 where: short stacking energy: -268.081 Base-Backbone interact. energy: -1.546 local terms energy: -295.134016 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -69.488 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -71.204 Dist. restrs. and SS energy: -206.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1114.905429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.905429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.789383 (E_RNA) where: Base-Base interactions energy: -644.979 where: short stacking energy: -261.249 Base-Backbone interact. energy: -0.637 local terms energy: -264.172655 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: -205.116 (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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1075.866675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.866675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.873497 (E_RNA) where: Base-Base interactions energy: -586.207 where: short stacking energy: -233.408 Base-Backbone interact. energy: -2.107 local terms energy: -280.559963 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: -206.993 (S_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: -1029.919309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.919309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.590909 (E_RNA) where: Base-Base interactions energy: -569.650 where: short stacking energy: -232.316 Base-Backbone interact. energy: 0.861 local terms energy: -257.802237 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: -203.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1002.244046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.244046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.664107 (E_RNA) where: Base-Base interactions energy: -565.125 where: short stacking energy: -228.924 Base-Backbone interact. energy: 0.108 local terms energy: -235.647126 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: -201.580 (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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1300.412212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.412212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.612212 (E_RNA) where: Base-Base interactions energy: -755.396 where: short stacking energy: -314.607 Base-Backbone interact. energy: -1.490 local terms energy: -334.726180 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -70.284 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -100.095 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1259.922052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.922052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.608575 (E_RNA) where: Base-Base interactions energy: -720.485 where: short stacking energy: -294.978 Base-Backbone interact. energy: -0.491 local terms energy: -335.632655 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -90.445 Dist. restrs. and SS energy: -203.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1186.981028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.981028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.985162 (E_RNA) where: Base-Base interactions energy: -668.251 where: short stacking energy: -286.754 Base-Backbone interact. energy: -0.755 local terms energy: -310.979315 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -66.570 flat angles P-C4'-P energy: -48.986 tors. eta vs tors. theta energy: -85.443 Dist. restrs. and SS energy: -206.996 (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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1169.187796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.187796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.387796 (E_RNA) where: Base-Base interactions energy: -664.820 where: short stacking energy: -275.968 Base-Backbone interact. energy: -0.765 local terms energy: -294.802281 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1161.667471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.667471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.685170 (E_RNA) where: Base-Base interactions energy: -665.548 where: short stacking energy: -278.232 Base-Backbone interact. energy: -1.083 local terms energy: -288.054989 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1137.550081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.393721 (E_RNA) where: Base-Base interactions energy: -653.425 where: short stacking energy: -294.507 Base-Backbone interact. energy: 2.273 local terms energy: -281.241887 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: -205.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1111.666190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.666190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.516874 (E_RNA) where: Base-Base interactions energy: -624.159 where: short stacking energy: -251.027 Base-Backbone interact. energy: -2.336 local terms energy: -280.021998 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -66.624 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: -205.149 (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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1084.936023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.936023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.564517 (E_RNA) where: Base-Base interactions energy: -614.191 where: short stacking energy: -255.135 Base-Backbone interact. energy: 1.498 local terms energy: -268.871552 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: -203.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1038.314580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.314580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.968517 (E_RNA) where: Base-Base interactions energy: -590.777 where: short stacking energy: -246.920 Base-Backbone interact. energy: 0.820 local terms energy: -245.011086 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: -203.346 (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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1024.278379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.278379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.753840 (E_RNA) where: Base-Base interactions energy: -570.408 where: short stacking energy: -220.243 Base-Backbone interact. energy: -1.437 local terms energy: -250.908962 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: -201.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1292.951846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.951846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.796249 (E_RNA) where: Base-Base interactions energy: -755.281 where: short stacking energy: -318.202 Base-Backbone interact. energy: 0.348 local terms energy: -332.863107 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -99.914 Dist. restrs. and SS energy: -205.156 (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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1240.027844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.027844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.036133 (E_RNA) where: Base-Base interactions energy: -725.687 where: short stacking energy: -283.629 Base-Backbone interact. energy: 0.239 local terms energy: -307.588211 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -67.541 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1199.771293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.771293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.790482 (E_RNA) where: Base-Base interactions energy: -672.844 where: short stacking energy: -300.714 Base-Backbone interact. energy: -0.443 local terms energy: -319.503709 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -95.164 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1200.894599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.894599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.777719 (E_RNA) where: Base-Base interactions energy: -684.330 where: short stacking energy: -280.902 Base-Backbone interact. energy: 0.956 local terms energy: -312.403113 where: bonds (distance) C4'-P energy: -65.876 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -76.181 Dist. restrs. and SS energy: -205.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1167.012954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.012954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.212954 (E_RNA) where: Base-Base interactions energy: -657.130 where: short stacking energy: -254.806 Base-Backbone interact. energy: -2.721 local terms energy: -298.362167 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -88.315 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1124.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.332619 (E_RNA) where: Base-Base interactions energy: -633.206 where: short stacking energy: -256.886 Base-Backbone interact. energy: -1.385 local terms energy: -291.741548 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: -197.817 (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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1123.876650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.876650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.076650 (E_RNA) where: Base-Base interactions energy: -637.524 where: short stacking energy: -249.676 Base-Backbone interact. energy: -2.354 local terms energy: -275.199189 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1058.524354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.524354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.363906 (E_RNA) where: Base-Base interactions energy: -602.374 where: short stacking energy: -245.771 Base-Backbone interact. energy: 1.699 local terms energy: -252.688124 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -65.172 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1051.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.458930 (E_RNA) where: Base-Base interactions energy: -590.770 where: short stacking energy: -231.646 Base-Backbone interact. energy: -0.310 local terms energy: -255.378255 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -65.507 Dist. restrs. and SS energy: -204.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1022.140993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.140993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.683234 (E_RNA) where: Base-Base interactions energy: -558.293 where: short stacking energy: -228.249 Base-Backbone interact. energy: 1.248 local terms energy: -263.638801 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: -201.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1279.905056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.905056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.743276 (E_RNA) where: Base-Base interactions energy: -763.322 where: short stacking energy: -312.753 Base-Backbone interact. energy: 0.669 local terms energy: -312.090721 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -90.143 Dist. restrs. and SS energy: -205.162 (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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1246.805034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.805034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.005034 (E_RNA) where: Base-Base interactions energy: -713.218 where: short stacking energy: -294.023 Base-Backbone interact. energy: -0.687 local terms energy: -324.100249 where: bonds (distance) C4'-P energy: -61.329 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -89.614 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1193.054121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.054121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.073084 (E_RNA) where: Base-Base interactions energy: -682.976 where: short stacking energy: -294.811 Base-Backbone interact. energy: -1.013 local terms energy: -302.083980 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -47.017 tors. eta vs tors. theta energy: -86.020 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1173.601397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.601397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.801397 (E_RNA) where: Base-Base interactions energy: -650.860 where: short stacking energy: -267.170 Base-Backbone interact. energy: -3.028 local terms energy: -310.913564 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -67.275 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1149.636392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.636392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.454995 (E_RNA) where: Base-Base interactions energy: -640.548 where: short stacking energy: -278.939 Base-Backbone interact. energy: -1.415 local terms energy: -302.491588 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: -205.181 (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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1133.934574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.934574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.414834 (E_RNA) where: Base-Base interactions energy: -640.189 where: short stacking energy: -263.242 Base-Backbone interact. energy: -1.725 local terms energy: -290.500231 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: -201.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1079.388275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.388275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.237688 (E_RNA) where: Base-Base interactions energy: -618.206 where: short stacking energy: -237.750 Base-Backbone interact. energy: -0.741 local terms energy: -255.290418 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1086.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.631058 (E_RNA) where: Base-Base interactions energy: -613.372 where: short stacking energy: -250.573 Base-Backbone interact. energy: -0.157 local terms energy: -266.101555 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -71.011 Dist. restrs. and SS energy: -206.967 (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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1041.819501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.819501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.532179 (E_RNA) where: Base-Base interactions energy: -587.944 where: short stacking energy: -240.212 Base-Backbone interact. energy: -0.841 local terms energy: -249.746859 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: -203.287 (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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1016.906101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.906101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.356920 (E_RNA) where: Base-Base interactions energy: -566.917 where: short stacking energy: -221.005 Base-Backbone interact. energy: 0.024 local terms energy: -248.463646 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: -201.549 (S_DIST_RNA) chem. 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: -1284.074480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.074480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.913819 (E_RNA) where: Base-Base interactions energy: -738.121 where: short stacking energy: -310.501 Base-Backbone interact. energy: -2.631 local terms energy: -338.162042 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -74.053 flat angles P-C4'-P energy: -50.760 tors. eta vs tors. theta energy: -93.868 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1237.832537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.832537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.479116 (E_RNA) where: Base-Base interactions energy: -722.667 where: short stacking energy: -294.196 Base-Backbone interact. energy: -0.689 local terms energy: -311.122829 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -86.588 Dist. restrs. and SS energy: -203.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1195.487095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.487095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.687095 (E_RNA) where: Base-Base interactions energy: -691.714 where: short stacking energy: -291.395 Base-Backbone interact. energy: -0.728 local terms energy: -294.244530 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -69.102 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1200.564201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.564201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.764201 (E_RNA) where: Base-Base interactions energy: -689.591 where: short stacking energy: -274.353 Base-Backbone interact. energy: -1.402 local terms energy: -300.770765 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -77.732 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1181.506772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.506772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.510310 (E_RNA) where: Base-Base interactions energy: -693.270 where: short stacking energy: -275.102 Base-Backbone interact. energy: -2.072 local terms energy: -279.168252 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -77.156 Dist. restrs. and SS energy: -206.996 (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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1123.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.324734 (E_RNA) where: Base-Base interactions energy: -645.005 where: short stacking energy: -261.490 Base-Backbone interact. energy: -0.872 local terms energy: -276.447374 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: -201.485 (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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1077.270643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.270643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.169615 (E_RNA) where: Base-Base interactions energy: -584.841 where: short stacking energy: -240.140 Base-Backbone interact. energy: -2.548 local terms energy: -284.780528 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -71.120 Dist. restrs. and SS energy: -205.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1071.288887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.288887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.175683 (E_RNA) where: Base-Base interactions energy: -592.457 where: short stacking energy: -248.809 Base-Backbone interact. energy: -0.775 local terms energy: -272.943278 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -74.167 Dist. restrs. and SS energy: -205.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1043.721933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.721933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.496804 (E_RNA) where: Base-Base interactions energy: -584.108 where: short stacking energy: -234.866 Base-Backbone interact. energy: -1.493 local terms energy: -254.895031 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: -203.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -992.633858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.633858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.458103 (E_RNA) where: Base-Base interactions energy: -550.034 where: short stacking energy: -208.816 Base-Backbone interact. energy: -1.145 local terms energy: -236.279280 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: -205.176 (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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1283.464781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.464781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.479293 (E_RNA) where: Base-Base interactions energy: -747.176 where: short stacking energy: -309.996 Base-Backbone interact. energy: -1.119 local terms energy: -328.183770 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -97.991 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1252.791658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.791658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.991658 (E_RNA) where: Base-Base interactions energy: -727.699 where: short stacking energy: -287.177 Base-Backbone interact. energy: -1.148 local terms energy: -315.144757 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1217.989159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.989159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.992273 (E_RNA) where: Base-Base interactions energy: -712.620 where: short stacking energy: -286.740 Base-Backbone interact. energy: 0.984 local terms energy: -299.355405 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -64.253 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -83.298 Dist. restrs. and SS energy: -206.997 (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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1219.839536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.839536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.039536 (E_RNA) where: Base-Base interactions energy: -703.769 where: short stacking energy: -298.120 Base-Backbone interact. energy: 0.282 local terms energy: -307.552981 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -91.248 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1196.054125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.054125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.254125 (E_RNA) where: Base-Base interactions energy: -705.351 where: short stacking energy: -289.295 Base-Backbone interact. energy: 0.444 local terms energy: -282.347011 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -81.113 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1137.860889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.860889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.676372 (E_RNA) where: Base-Base interactions energy: -645.714 where: short stacking energy: -260.532 Base-Backbone interact. energy: -0.569 local terms energy: -286.393547 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -82.079 Dist. restrs. and SS energy: -205.185 (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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1058.779888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.779888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.487061 (E_RNA) where: Base-Base interactions energy: -585.434 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.753 local terms energy: -269.300113 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: -203.293 (S_DIST_RNA) chem. 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: -1044.971268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.971268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.797004 (E_RNA) where: Base-Base interactions energy: -584.216 where: short stacking energy: -229.133 Base-Backbone interact. energy: -0.560 local terms energy: -255.020680 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1037.377638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.377638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.430258 (E_RNA) where: Base-Base interactions energy: -575.672 where: short stacking energy: -224.917 Base-Backbone interact. energy: -0.433 local terms energy: -254.325200 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -64.715 Dist. restrs. and SS energy: -206.947 (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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1004.243641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.243641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.270740 (E_RNA) where: Base-Base interactions energy: -561.363 where: short stacking energy: -219.826 Base-Backbone interact. energy: 0.504 local terms energy: -236.412032 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1297.239289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.239289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.263610 (E_RNA) where: Base-Base interactions energy: -744.552 where: short stacking energy: -319.282 Base-Backbone interact. energy: -1.413 local terms energy: -344.298760 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -72.763 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -96.762 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1250.014564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.014564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.214564 (E_RNA) where: Base-Base interactions energy: -735.947 where: short stacking energy: -294.220 Base-Backbone interact. energy: -1.356 local terms energy: -303.910803 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -67.215 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -82.003 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1195.389522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.389522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.589522 (E_RNA) where: Base-Base interactions energy: -680.255 where: short stacking energy: -280.405 Base-Backbone interact. energy: 0.111 local terms energy: -306.445293 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -82.675 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1195.937514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.937514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.975194 (E_RNA) where: Base-Base interactions energy: -663.402 where: short stacking energy: -270.078 Base-Backbone interact. energy: -3.003 local terms energy: -322.570458 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -82.060 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1141.723087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.723087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.781159 (E_RNA) where: Base-Base interactions energy: -639.288 where: short stacking energy: -261.293 Base-Backbone interact. energy: -1.658 local terms energy: -293.835085 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: -206.942 (S_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: 130 Temperature: 1.150000 Total energy: -1130.703113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.703113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.721926 (E_RNA) where: Base-Base interactions energy: -645.314 where: short stacking energy: -272.134 Base-Backbone interact. energy: 0.780 local terms energy: -279.188281 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1104.668762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.668762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.697123 (E_RNA) where: Base-Base interactions energy: -620.668 where: short stacking energy: -257.575 Base-Backbone interact. energy: -1.458 local terms energy: -275.571456 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -79.952 Dist. restrs. and SS energy: -206.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1026.955801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.955801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.243293 (E_RNA) where: Base-Base interactions energy: -588.639 where: short stacking energy: -237.604 Base-Backbone interact. energy: -0.112 local terms energy: -238.491807 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: -199.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1048.166457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.166457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.633632 (E_RNA) where: Base-Base interactions energy: -577.930 where: short stacking energy: -247.851 Base-Backbone interact. energy: 1.469 local terms energy: -270.172123 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -201.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1014.550417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.550417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.569863 (E_RNA) where: Base-Base interactions energy: -571.659 where: short stacking energy: -244.979 Base-Backbone interact. energy: 0.338 local terms energy: -247.249596 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -68.584 Dist. restrs. and SS energy: -195.981 (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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1283.499971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.499971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.972583 (E_RNA) where: Base-Base interactions energy: -749.197 where: short stacking energy: -305.167 Base-Backbone interact. energy: -1.408 local terms energy: -331.367366 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -65.581 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -94.159 Dist. restrs. and SS energy: -201.527 (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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1211.554697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.554697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.031471 (E_RNA) where: Base-Base interactions energy: -688.511 where: short stacking energy: -296.144 Base-Backbone interact. energy: -2.482 local terms energy: -319.037766 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: -201.523 (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: 131 Temperature: 1.000000 Total energy: -1230.163103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.163103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.830226 (E_RNA) where: Base-Base interactions energy: -715.099 where: short stacking energy: -295.296 Base-Backbone interact. energy: -0.010 local terms energy: -311.721759 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -83.687 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1190.726777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.726777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.729547 (E_RNA) where: Base-Base interactions energy: -691.997 where: short stacking energy: -288.064 Base-Backbone interact. energy: -1.836 local terms energy: -289.896425 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -88.533 Dist. restrs. and SS energy: -206.997 (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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1140.755207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.755207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.955207 (E_RNA) where: Base-Base interactions energy: -644.179 where: short stacking energy: -276.833 Base-Backbone interact. energy: -1.109 local terms energy: -286.667025 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -66.069 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1134.861109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.861109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.505151 (E_RNA) where: Base-Base interactions energy: -644.577 where: short stacking energy: -257.023 Base-Backbone interact. energy: -1.087 local terms energy: -285.840652 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -78.976 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1112.946382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.946382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.966021 (E_RNA) where: Base-Base interactions energy: -654.931 where: short stacking energy: -267.012 Base-Backbone interact. energy: 1.643 local terms energy: -252.677939 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -82.720 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1044.628704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.628704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.828704 (E_RNA) where: Base-Base interactions energy: -572.857 where: short stacking energy: -233.417 Base-Backbone interact. energy: -0.963 local terms energy: -262.008768 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -66.555 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1024.844013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.679460 (E_RNA) where: Base-Base interactions energy: -565.569 where: short stacking energy: -215.805 Base-Backbone interact. energy: 0.271 local terms energy: -254.381086 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: -205.165 (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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1046.348660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.348660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.201793 (E_RNA) where: Base-Base interactions energy: -573.121 where: short stacking energy: -222.952 Base-Backbone interact. energy: -0.804 local terms energy: -267.277168 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: -205.147 (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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1284.670922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.670922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.870922 (E_RNA) where: Base-Base interactions energy: -737.538 where: short stacking energy: -306.814 Base-Backbone interact. energy: 0.043 local terms energy: -338.375505 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -68.223 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -93.159 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1226.675846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.675846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.875846 (E_RNA) where: Base-Base interactions energy: -703.330 where: short stacking energy: -285.082 Base-Backbone interact. energy: -1.130 local terms energy: -313.415072 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -88.002 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1222.579832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.579832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.582599 (E_RNA) where: Base-Base interactions energy: -689.653 where: short stacking energy: -295.210 Base-Backbone interact. energy: 1.588 local terms energy: -327.517357 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -99.199 Dist. restrs. and SS energy: -206.997 (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: 132 Temperature: 1.050000 Total energy: -1192.702687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.702687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.513354 (E_RNA) where: Base-Base interactions energy: -689.480 where: short stacking energy: -268.987 Base-Backbone interact. energy: -1.630 local terms energy: -296.403400 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -83.454 Dist. restrs. and SS energy: -205.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1144.744476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.744476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.604957 (E_RNA) where: Base-Base interactions energy: -676.384 where: short stacking energy: -269.484 Base-Backbone interact. energy: -0.558 local terms energy: -262.663548 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: -205.140 (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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1125.472417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.472417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.495969 (E_RNA) where: Base-Base interactions energy: -625.284 where: short stacking energy: -254.773 Base-Backbone interact. energy: -1.771 local terms energy: -291.441443 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1137.757016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.757016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.439358 (E_RNA) where: Base-Base interactions energy: -618.285 where: short stacking energy: -256.589 Base-Backbone interact. energy: -1.514 local terms energy: -314.640763 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -83.202 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1050.696866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.696866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.508131 (E_RNA) where: Base-Base interactions energy: -578.572 where: short stacking energy: -234.950 Base-Backbone interact. energy: 0.220 local terms energy: -267.156317 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: -205.189 (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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1033.419883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.419883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.250600 (E_RNA) where: Base-Base interactions energy: -572.039 where: short stacking energy: -228.938 Base-Backbone interact. energy: 0.888 local terms energy: -257.099664 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1035.273799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.273799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.173540 (E_RNA) where: Base-Base interactions energy: -565.235 where: short stacking energy: -239.509 Base-Backbone interact. energy: -0.032 local terms energy: -264.906462 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: -205.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1295.592675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.592675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.611485 (E_RNA) where: Base-Base interactions energy: -748.304 where: short stacking energy: -316.429 Base-Backbone interact. energy: -0.749 local terms energy: -339.558585 where: bonds (distance) C4'-P energy: -59.890 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -69.030 flat angles P-C4'-P energy: -49.990 tors. eta vs tors. theta energy: -100.078 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1232.353574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.353574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.175911 (E_RNA) where: Base-Base interactions energy: -713.668 where: short stacking energy: -303.841 Base-Backbone interact. energy: -2.238 local terms energy: -311.270275 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -95.714 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1208.705781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.705781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.536134 (E_RNA) where: Base-Base interactions energy: -689.052 where: short stacking energy: -292.692 Base-Backbone interact. energy: -1.413 local terms energy: -313.071486 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -89.044 Dist. restrs. and SS energy: -205.170 (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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1197.981219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.981219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.998249 (E_RNA) where: Base-Base interactions energy: -701.196 where: short stacking energy: -261.019 Base-Backbone interact. energy: -0.365 local terms energy: -289.436993 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1146.660369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.672133 (E_RNA) where: Base-Base interactions energy: -645.402 where: short stacking energy: -267.270 Base-Backbone interact. energy: -0.904 local terms energy: -293.366257 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: -206.988 (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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1174.743924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.743924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.610908 (E_RNA) where: Base-Base interactions energy: -671.127 where: short stacking energy: -276.424 Base-Backbone interact. energy: 0.798 local terms energy: -299.281347 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -85.265 Dist. restrs. and SS energy: -205.133 (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: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1090.669873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.669873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.295690 (E_RNA) where: Base-Base interactions energy: -608.711 where: short stacking energy: -258.946 Base-Backbone interact. energy: -1.877 local terms energy: -276.707849 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: -203.374 (S_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: 133 Temperature: 1.250000 Total energy: -1073.212825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.212825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.412825 (E_RNA) where: Base-Base interactions energy: -587.972 where: short stacking energy: -232.661 Base-Backbone interact. energy: 3.242 local terms energy: -279.682280 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -64.744 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1049.179598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.179598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.897304 (E_RNA) where: Base-Base interactions energy: -577.966 where: short stacking energy: -220.872 Base-Backbone interact. energy: -1.563 local terms energy: -266.368790 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: -203.282 (S_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: 133 Temperature: 1.350000 Total energy: -1000.595873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.595873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.733684 (E_RNA) where: Base-Base interactions energy: -568.275 where: short stacking energy: -227.872 Base-Backbone interact. energy: -1.230 local terms energy: -233.228486 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: -197.862 (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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1306.255696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.255696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.455696 (E_RNA) where: Base-Base interactions energy: -755.264 where: short stacking energy: -326.550 Base-Backbone interact. energy: -1.069 local terms energy: -341.123039 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -75.259 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -98.169 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1247.184157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.184157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.263109 (E_RNA) where: Base-Base interactions energy: -715.350 where: short stacking energy: -298.336 Base-Backbone interact. energy: -1.932 local terms energy: -322.981432 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -68.531 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: -206.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1195.999795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.999795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.732603 (E_RNA) where: Base-Base interactions energy: -702.541 where: short stacking energy: -279.556 Base-Backbone interact. energy: -0.508 local terms energy: -289.683018 where: bonds (distance) C4'-P energy: -58.411 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -74.995 Dist. restrs. and SS energy: -203.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1197.195842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.195842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.020450 (E_RNA) where: Base-Base interactions energy: -681.979 where: short stacking energy: -277.297 Base-Backbone interact. energy: -2.930 local terms energy: -307.111124 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -68.432 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -81.142 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1175.345899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.345899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.381533 (E_RNA) where: Base-Base interactions energy: -661.584 where: short stacking energy: -280.058 Base-Backbone interact. energy: -1.696 local terms energy: -305.101976 where: bonds (distance) C4'-P energy: -62.781 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -84.807 Dist. restrs. and SS energy: -206.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1145.256651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.256651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.280325 (E_RNA) where: Base-Base interactions energy: -656.830 where: short stacking energy: -264.169 Base-Backbone interact. energy: -1.565 local terms energy: -279.885906 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1092.919686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.919686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.090290 (E_RNA) where: Base-Base interactions energy: -615.411 where: short stacking energy: -262.640 Base-Backbone interact. energy: -0.749 local terms energy: -278.929811 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -84.277 Dist. restrs. and SS energy: -197.829 (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: 134 Temperature: 1.250000 Total energy: -1052.748235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.748235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.004037 (E_RNA) where: Base-Base interactions energy: -601.597 where: short stacking energy: -241.370 Base-Backbone interact. energy: 1.216 local terms energy: -252.623867 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -71.971 Dist. restrs. and SS energy: -199.744 (S_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: -1035.691930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.691930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.520620 (E_RNA) where: Base-Base interactions energy: -598.782 where: short stacking energy: -222.433 Base-Backbone interact. energy: -0.335 local terms energy: -233.403856 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: -203.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1008.222035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.222035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.924027 (E_RNA) where: Base-Base interactions energy: -563.525 where: short stacking energy: -222.171 Base-Backbone interact. energy: -0.058 local terms energy: -241.341091 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: -203.298 (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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1290.986833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.986833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.873677 (E_RNA) where: Base-Base interactions energy: -744.277 where: short stacking energy: -310.049 Base-Backbone interact. energy: -2.461 local terms energy: -339.135094 where: bonds (distance) C4'-P energy: -63.501 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -75.227 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -91.942 Dist. restrs. and SS energy: -205.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1232.596253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.596253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.426970 (E_RNA) where: Base-Base interactions energy: -705.283 where: short stacking energy: -295.657 Base-Backbone interact. energy: -2.765 local terms energy: -319.378367 where: bonds (distance) C4'-P energy: -64.991 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -91.340 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1212.425642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.425642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.625642 (E_RNA) where: Base-Base interactions energy: -693.467 where: short stacking energy: -274.693 Base-Backbone interact. energy: -2.457 local terms energy: -307.701668 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1187.647250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.647250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.260812 (E_RNA) where: Base-Base interactions energy: -684.818 where: short stacking energy: -273.865 Base-Backbone interact. energy: -1.205 local terms energy: -298.237767 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -67.174 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -84.068 Dist. restrs. and SS energy: -203.386 (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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1176.985060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.985060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.010596 (E_RNA) where: Base-Base interactions energy: -675.269 where: short stacking energy: -273.000 Base-Backbone interact. energy: 0.411 local terms energy: -295.153149 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -83.249 Dist. restrs. and SS energy: -206.974 (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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1133.142281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.146127 (E_RNA) where: Base-Base interactions energy: -642.285 where: short stacking energy: -255.057 Base-Backbone interact. energy: -0.678 local terms energy: -283.183108 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1131.989420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.989420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.807886 (E_RNA) where: Base-Base interactions energy: -630.509 where: short stacking energy: -256.715 Base-Backbone interact. energy: -1.691 local terms energy: -294.608027 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -80.290 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1082.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.896763 (E_RNA) where: Base-Base interactions energy: -607.402 where: short stacking energy: -251.394 Base-Backbone interact. energy: -1.046 local terms energy: -267.448858 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -73.950 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1029.047090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.047090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.349589 (E_RNA) where: Base-Base interactions energy: -580.001 where: short stacking energy: -226.702 Base-Backbone interact. energy: -1.240 local terms energy: -248.108537 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -199.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1019.860204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.860204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.570691 (E_RNA) where: Base-Base interactions energy: -587.222 where: short stacking energy: -224.832 Base-Backbone interact. energy: 0.201 local terms energy: -229.549924 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -61.825 Dist. restrs. and SS energy: -203.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1288.484141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.484141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.494719 (E_RNA) where: Base-Base interactions energy: -753.792 where: short stacking energy: -307.387 Base-Backbone interact. energy: -1.692 local terms energy: -326.011419 where: bonds (distance) C4'-P energy: -63.222 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -92.379 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1250.463628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.463628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.271745 (E_RNA) where: Base-Base interactions energy: -701.094 where: short stacking energy: -293.776 Base-Backbone interact. energy: -1.003 local terms energy: -343.174787 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -94.704 Dist. restrs. and SS energy: -205.192 (S_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: 136 Temperature: 1.000000 Total energy: -1188.843936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.843936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.043936 (E_RNA) where: Base-Base interactions energy: -665.085 where: short stacking energy: -287.341 Base-Backbone interact. energy: -1.656 local terms energy: -313.302301 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -66.443 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1167.422939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.422939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.428301 (E_RNA) where: Base-Base interactions energy: -652.490 where: short stacking energy: -264.032 Base-Backbone interact. energy: -1.097 local terms energy: -306.841760 where: bonds (distance) C4'-P energy: -59.058 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: -206.995 (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: 136 Temperature: 1.100000 Total energy: -1185.108640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.108640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.119274 (E_RNA) where: Base-Base interactions energy: -685.334 where: short stacking energy: -290.308 Base-Backbone interact. energy: -0.474 local terms energy: -292.310713 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -81.086 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1133.241297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.241297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.088966 (E_RNA) where: Base-Base interactions energy: -645.147 where: short stacking energy: -254.934 Base-Backbone interact. energy: -3.288 local terms energy: -279.654245 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: -205.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1066.793628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.793628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.880795 (E_RNA) where: Base-Base interactions energy: -595.251 where: short stacking energy: -237.158 Base-Backbone interact. energy: -2.082 local terms energy: -262.547101 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -65.972 Dist. restrs. and SS energy: -206.913 (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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1086.625640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.625640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.947719 (E_RNA) where: Base-Base interactions energy: -615.676 where: short stacking energy: -246.914 Base-Backbone interact. energy: -0.452 local terms energy: -270.819514 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: -199.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1029.597476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.597476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.613645 (E_RNA) where: Base-Base interactions energy: -583.263 where: short stacking energy: -245.762 Base-Backbone interact. energy: 0.057 local terms energy: -239.407758 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: -206.984 (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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -989.038862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.038862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.856955 (E_RNA) where: Base-Base interactions energy: -538.486 where: short stacking energy: -205.042 Base-Backbone interact. energy: -1.311 local terms energy: -244.059823 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: -205.182 (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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1299.324758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.324758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.342855 (E_RNA) where: Base-Base interactions energy: -760.857 where: short stacking energy: -318.777 Base-Backbone interact. energy: -0.933 local terms energy: -330.552416 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -69.739 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -98.470 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1248.434443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.434443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.296617 (E_RNA) where: Base-Base interactions energy: -720.931 where: short stacking energy: -293.111 Base-Backbone interact. energy: -1.643 local terms energy: -320.722661 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -95.319 Dist. restrs. and SS energy: -205.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1198.781606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.781606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.797008 (E_RNA) where: Base-Base interactions energy: -677.151 where: short stacking energy: -284.186 Base-Backbone interact. energy: -0.553 local terms energy: -314.092918 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -87.392 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1208.981653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.981653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.004859 (E_RNA) where: Base-Base interactions energy: -703.792 where: short stacking energy: -284.428 Base-Backbone interact. energy: 1.687 local terms energy: -299.899240 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -84.230 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1153.918100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.918100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.741499 (E_RNA) where: Base-Base interactions energy: -644.360 where: short stacking energy: -260.393 Base-Backbone interact. energy: -0.964 local terms energy: -303.417731 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -69.172 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1101.934571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.934571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.767199 (E_RNA) where: Base-Base interactions energy: -616.170 where: short stacking energy: -254.103 Base-Backbone interact. energy: 0.728 local terms energy: -281.325368 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: -205.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1117.049541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.049541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.068696 (E_RNA) where: Base-Base interactions energy: -640.598 where: short stacking energy: -269.561 Base-Backbone interact. energy: 0.630 local terms energy: -270.100237 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1113.367263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.367263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.216043 (E_RNA) where: Base-Base interactions energy: -634.577 where: short stacking energy: -255.752 Base-Backbone interact. energy: -0.820 local terms energy: -272.819296 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1000.940982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.940982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.199182 (E_RNA) where: Base-Base interactions energy: -553.029 where: short stacking energy: -230.338 Base-Backbone interact. energy: 0.780 local terms energy: -250.950208 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -69.913 Dist. restrs. and SS energy: -197.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -990.953472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.953472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.436066 (E_RNA) where: Base-Base interactions energy: -547.366 where: short stacking energy: -210.733 Base-Backbone interact. energy: -0.718 local terms energy: -241.351515 where: bonds (distance) C4'-P energy: -64.636 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: -201.517 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1278.783354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.783354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.797740 (E_RNA) where: Base-Base interactions energy: -745.200 where: short stacking energy: -313.586 Base-Backbone interact. energy: -1.209 local terms energy: -325.387826 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -93.716 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1213.003575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.003575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.203575 (E_RNA) where: Base-Base interactions energy: -686.875 where: short stacking energy: -295.264 Base-Backbone interact. energy: -2.290 local terms energy: -315.038546 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -89.256 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1201.064318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.064318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.264318 (E_RNA) where: Base-Base interactions energy: -681.651 where: short stacking energy: -294.475 Base-Backbone interact. energy: -0.151 local terms energy: -310.462703 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -90.982 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1184.138902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.138902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.160465 (E_RNA) where: Base-Base interactions energy: -685.912 where: short stacking energy: -279.289 Base-Backbone interact. energy: -0.866 local terms energy: -290.382861 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -83.411 Dist. restrs. and SS energy: -206.978 (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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1117.614448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.614448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.634075 (E_RNA) where: Base-Base interactions energy: -622.735 where: short stacking energy: -250.266 Base-Backbone interact. energy: -1.069 local terms energy: -286.830187 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1102.847180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.847180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.849865 (E_RNA) where: Base-Base interactions energy: -615.025 where: short stacking energy: -253.020 Base-Backbone interact. energy: -1.968 local terms energy: -278.856370 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: -206.997 (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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1138.702019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.394296 (E_RNA) where: Base-Base interactions energy: -634.653 where: short stacking energy: -267.073 Base-Backbone interact. energy: -1.600 local terms energy: -299.141460 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -88.614 Dist. restrs. and SS energy: -203.308 (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: 138 Temperature: 1.250000 Total energy: -1078.362386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.362386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.172517 (E_RNA) where: Base-Base interactions energy: -609.632 where: short stacking energy: -249.615 Base-Backbone interact. energy: 2.066 local terms energy: -265.607485 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: -205.190 (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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1051.893933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.893933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.461023 (E_RNA) where: Base-Base interactions energy: -564.381 where: short stacking energy: -229.676 Base-Backbone interact. energy: -1.004 local terms energy: -285.075917 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: -201.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1008.593620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.593620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.482513 (E_RNA) where: Base-Base interactions energy: -556.651 where: short stacking energy: -229.399 Base-Backbone interact. energy: -2.179 local terms energy: -244.652506 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: -205.111 (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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1277.248500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.248500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.118300 (E_RNA) where: Base-Base interactions energy: -751.212 where: short stacking energy: -311.145 Base-Backbone interact. energy: -1.874 local terms energy: -319.032666 where: bonds (distance) C4'-P energy: -61.187 bonds (distance) P-C4' energy: -62.890 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -90.209 Dist. restrs. and SS energy: -205.130 (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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1201.919209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.919209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.931270 (E_RNA) where: Base-Base interactions energy: -689.171 where: short stacking energy: -304.771 Base-Backbone interact. energy: -0.730 local terms energy: -305.030685 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -89.099 Dist. restrs. and SS energy: -206.988 (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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1200.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.042934 (E_RNA) where: Base-Base interactions energy: -681.925 where: short stacking energy: -284.381 Base-Backbone interact. energy: -0.933 local terms energy: -312.184796 where: bonds (distance) C4'-P energy: -56.912 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -86.072 Dist. restrs. and SS energy: -205.151 (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: 139 Temperature: 1.050000 Total energy: -1202.324500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.324500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.148624 (E_RNA) where: Base-Base interactions energy: -697.724 where: short stacking energy: -288.501 Base-Backbone interact. energy: -0.600 local terms energy: -298.824099 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -62.946 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: -205.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1148.384447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.384447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.200387 (E_RNA) where: Base-Base interactions energy: -656.136 where: short stacking energy: -258.496 Base-Backbone interact. energy: -1.457 local terms energy: -285.607492 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -79.667 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1103.603923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.603923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.292059 (E_RNA) where: Base-Base interactions energy: -616.190 where: short stacking energy: -253.939 Base-Backbone interact. energy: -1.101 local terms energy: -283.001331 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: -203.312 (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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1111.630854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.630854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.830854 (E_RNA) where: Base-Base interactions energy: -625.277 where: short stacking energy: -261.825 Base-Backbone interact. energy: -0.542 local terms energy: -277.012173 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -75.206 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1086.238470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.238470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.117166 (E_RNA) where: Base-Base interactions energy: -614.347 where: short stacking energy: -235.062 Base-Backbone interact. energy: -0.869 local terms energy: -265.901073 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -74.819 Dist. restrs. and SS energy: -205.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1064.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.922735 (E_RNA) where: Base-Base interactions energy: -595.683 where: short stacking energy: -241.582 Base-Backbone interact. energy: -1.015 local terms energy: -261.224829 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -74.314 Dist. restrs. and SS energy: -206.972 (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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1016.627748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.627748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.882696 (E_RNA) where: Base-Base interactions energy: -554.046 where: short stacking energy: -207.631 Base-Backbone interact. energy: -0.153 local terms energy: -262.683668 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: -199.745 (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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1274.909948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.909948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.109948 (E_RNA) where: Base-Base interactions energy: -742.229 where: short stacking energy: -305.127 Base-Backbone interact. energy: -0.527 local terms energy: -323.353831 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -92.800 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1209.629241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.629241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.829241 (E_RNA) where: Base-Base interactions energy: -696.127 where: short stacking energy: -288.291 Base-Backbone interact. energy: -0.386 local terms energy: -304.315994 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -92.064 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1229.212017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.212017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.221937 (E_RNA) where: Base-Base interactions energy: -698.571 where: short stacking energy: -272.836 Base-Backbone interact. energy: -2.374 local terms energy: -321.276133 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -93.297 Dist. restrs. and SS energy: -206.990 (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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1156.648568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.648568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.684709 (E_RNA) where: Base-Base interactions energy: -635.287 where: short stacking energy: -266.771 Base-Backbone interact. energy: -1.847 local terms energy: -312.550216 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -68.564 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -82.221 Dist. restrs. and SS energy: -206.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1164.798180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.798180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.475391 (E_RNA) where: Base-Base interactions energy: -649.822 where: short stacking energy: -267.669 Base-Backbone interact. energy: -0.501 local terms energy: -311.151922 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -87.191 Dist. restrs. and SS energy: -203.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1091.164778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.164778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.190367 (E_RNA) where: Base-Base interactions energy: -613.973 where: short stacking energy: -261.434 Base-Backbone interact. energy: 0.105 local terms energy: -270.322372 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: -206.974 (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: 140 Temperature: 1.200000 Total energy: -1089.818314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.818314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.457016 (E_RNA) where: Base-Base interactions energy: -599.942 where: short stacking energy: -238.919 Base-Backbone interact. energy: -0.500 local terms energy: -286.015124 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -76.296 Dist. restrs. and SS energy: -203.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1083.233102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.233102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.233898 (E_RNA) where: Base-Base interactions energy: -615.310 where: short stacking energy: -249.813 Base-Backbone interact. energy: -0.121 local terms energy: -260.803205 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -80.844 Dist. restrs. and SS energy: -206.999 (S_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: -1066.842493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.842493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.206799 (E_RNA) where: Base-Base interactions energy: -596.019 where: short stacking energy: -234.432 Base-Backbone interact. energy: 0.989 local terms energy: -272.177015 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -68.642 Dist. restrs. and SS energy: -199.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1031.593602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.593602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.610299 (E_RNA) where: Base-Base interactions energy: -591.268 where: short stacking energy: -236.153 Base-Backbone interact. energy: 4.660 local terms energy: -238.002424 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. 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: -1280.378681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.378681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.578681 (E_RNA) where: Base-Base interactions energy: -746.872 where: short stacking energy: -314.358 Base-Backbone interact. energy: -1.227 local terms energy: -323.479895 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -67.648 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -94.872 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1238.243138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.243138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.443138 (E_RNA) where: Base-Base interactions energy: -709.782 where: short stacking energy: -308.767 Base-Backbone interact. energy: -0.005 local terms energy: -319.656339 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -90.159 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1202.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.622627 (E_RNA) where: Base-Base interactions energy: -693.591 where: short stacking energy: -294.658 Base-Backbone interact. energy: 3.254 local terms energy: -305.285683 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -87.584 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1171.531873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.531873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.543613 (E_RNA) where: Base-Base interactions energy: -662.305 where: short stacking energy: -280.244 Base-Backbone interact. energy: -2.378 local terms energy: -299.860710 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -48.420 tors. eta vs tors. theta energy: -90.374 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1171.469570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.469570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.287795 (E_RNA) where: Base-Base interactions energy: -669.789 where: short stacking energy: -275.557 Base-Backbone interact. energy: -0.286 local terms energy: -296.212513 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -86.133 Dist. restrs. and SS energy: -205.182 (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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1108.553118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.553118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.211767 (E_RNA) where: Base-Base interactions energy: -644.390 where: short stacking energy: -268.540 Base-Backbone interact. energy: 0.435 local terms energy: -261.256194 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: -203.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1068.970698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.970698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.170698 (E_RNA) where: Base-Base interactions energy: -589.743 where: short stacking energy: -245.072 Base-Backbone interact. energy: 0.676 local terms energy: -271.103266 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -60.578 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1081.005440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.005440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.020411 (E_RNA) where: Base-Base interactions energy: -600.356 where: short stacking energy: -240.490 Base-Backbone interact. energy: -2.593 local terms energy: -271.070503 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: -206.985 (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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1028.625634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.625634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.499048 (E_RNA) where: Base-Base interactions energy: -560.806 where: short stacking energy: -226.438 Base-Backbone interact. energy: -0.814 local terms energy: -261.879411 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: -205.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1008.252108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.252108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.256044 (E_RNA) where: Base-Base interactions energy: -557.211 where: short stacking energy: -203.196 Base-Backbone interact. energy: -1.209 local terms energy: -242.835430 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1277.322052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.322052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.349891 (E_RNA) where: Base-Base interactions energy: -729.869 where: short stacking energy: -302.396 Base-Backbone interact. energy: -1.228 local terms energy: -339.252563 where: bonds (distance) C4'-P energy: -66.875 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -71.211 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -95.597 Dist. restrs. and SS energy: -206.972 (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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1246.373336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.373336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.373570 (E_RNA) where: Base-Base interactions energy: -704.793 where: short stacking energy: -281.784 Base-Backbone interact. energy: -4.154 local terms energy: -330.426890 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1204.802099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.802099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.002099 (E_RNA) where: Base-Base interactions energy: -675.324 where: short stacking energy: -273.966 Base-Backbone interact. energy: -3.011 local terms energy: -317.666312 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -54.864 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1177.795093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.795093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.225033 (E_RNA) where: Base-Base interactions energy: -678.831 where: short stacking energy: -282.293 Base-Backbone interact. energy: -0.402 local terms energy: -296.992509 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -83.673 Dist. restrs. and SS energy: -201.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1160.389289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.389289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.395586 (E_RNA) where: Base-Base interactions energy: -654.871 where: short stacking energy: -262.716 Base-Backbone interact. energy: -1.013 local terms energy: -297.511213 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -79.722 Dist. restrs. and SS energy: -206.994 (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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1121.188332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.188332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.229369 (E_RNA) where: Base-Base interactions energy: -640.512 where: short stacking energy: -266.597 Base-Backbone interact. energy: -1.391 local terms energy: -272.325909 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: -206.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1111.817829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.817829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.642803 (E_RNA) where: Base-Base interactions energy: -619.620 where: short stacking energy: -256.148 Base-Backbone interact. energy: -0.563 local terms energy: -286.460001 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: -205.175 (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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1044.419952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.419952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.619952 (E_RNA) where: Base-Base interactions energy: -585.291 where: short stacking energy: -233.067 Base-Backbone interact. energy: -1.289 local terms energy: -249.040423 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1015.605267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.605267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.322786 (E_RNA) where: Base-Base interactions energy: -579.672 where: short stacking energy: -231.277 Base-Backbone interact. energy: 0.051 local terms energy: -232.702427 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: -203.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1012.870013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.870013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.917801 (E_RNA) where: Base-Base interactions energy: -575.059 where: short stacking energy: -223.832 Base-Backbone interact. energy: -1.607 local terms energy: -229.251264 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: -206.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1281.394311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.394311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.397742 (E_RNA) where: Base-Base interactions energy: -725.391 where: short stacking energy: -310.796 Base-Backbone interact. energy: -1.104 local terms energy: -347.902833 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -100.231 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1241.524026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.524026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.572701 (E_RNA) where: Base-Base interactions energy: -712.890 where: short stacking energy: -299.130 Base-Backbone interact. energy: -0.291 local terms energy: -321.391853 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -60.654 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: -206.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1201.716745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.716745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.718030 (E_RNA) where: Base-Base interactions energy: -682.431 where: short stacking energy: -271.734 Base-Backbone interact. energy: 0.261 local terms energy: -312.547848 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: -206.999 (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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1173.773437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.773437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.394624 (E_RNA) where: Base-Base interactions energy: -670.167 where: short stacking energy: -272.723 Base-Backbone interact. energy: -1.322 local terms energy: -298.904897 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: -203.379 (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: 143 Temperature: 1.100000 Total energy: -1173.726302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.726302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.558465 (E_RNA) where: Base-Base interactions energy: -669.142 where: short stacking energy: -265.516 Base-Backbone interact. energy: -0.963 local terms energy: -298.454114 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -78.971 Dist. restrs. and SS energy: -205.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1135.747285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.747285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.747533 (E_RNA) where: Base-Base interactions energy: -650.343 where: short stacking energy: -275.184 Base-Backbone interact. energy: 0.783 local terms energy: -279.188010 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1082.062280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.062280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.701331 (E_RNA) where: Base-Base interactions energy: -620.144 where: short stacking energy: -242.660 Base-Backbone interact. energy: -0.464 local terms energy: -258.093162 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: -203.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1061.276679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.276679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.118603 (E_RNA) where: Base-Base interactions energy: -593.939 where: short stacking energy: -240.172 Base-Backbone interact. energy: -0.976 local terms energy: -261.203225 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: -205.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1034.362626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.362626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.370703 (E_RNA) where: Base-Base interactions energy: -581.048 where: short stacking energy: -238.383 Base-Backbone interact. energy: -1.193 local terms energy: -245.129324 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: -206.992 (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: 143 Temperature: 1.350000 Total energy: -1026.723521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.723521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.369984 (E_RNA) where: Base-Base interactions energy: -573.643 where: short stacking energy: -236.346 Base-Backbone interact. energy: 0.508 local terms energy: -250.235305 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: -203.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1286.048347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.048347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.248347 (E_RNA) where: Base-Base interactions energy: -742.092 where: short stacking energy: -305.539 Base-Backbone interact. energy: -1.350 local terms energy: -333.805815 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -99.732 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1237.386273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.386273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.586273 (E_RNA) where: Base-Base interactions energy: -717.831 where: short stacking energy: -308.888 Base-Backbone interact. energy: -0.368 local terms energy: -310.387776 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -68.190 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -96.204 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1194.773214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.773214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.973214 (E_RNA) where: Base-Base interactions energy: -686.682 where: short stacking energy: -284.357 Base-Backbone interact. energy: -2.016 local terms energy: -297.274911 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -82.996 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1186.653757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.653757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.490149 (E_RNA) where: Base-Base interactions energy: -683.306 where: short stacking energy: -290.289 Base-Backbone interact. energy: -1.613 local terms energy: -296.570630 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: -205.164 (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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1173.638438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.638438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.456063 (E_RNA) where: Base-Base interactions energy: -676.652 where: short stacking energy: -264.380 Base-Backbone interact. energy: 1.355 local terms energy: -293.159065 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -84.000 Dist. restrs. and SS energy: -205.182 (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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1117.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.384931 (E_RNA) where: Base-Base interactions energy: -625.090 where: short stacking energy: -255.560 Base-Backbone interact. energy: -0.271 local terms energy: -285.023637 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: -206.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1127.582741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.582741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.230776 (E_RNA) where: Base-Base interactions energy: -638.313 where: short stacking energy: -266.715 Base-Backbone interact. energy: -1.385 local terms energy: -284.531983 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -79.661 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1056.395387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.395387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.232757 (E_RNA) where: Base-Base interactions energy: -586.831 where: short stacking energy: -242.781 Base-Backbone interact. energy: -0.058 local terms energy: -264.343865 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: -205.163 (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: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1056.287411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.287411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.304842 (E_RNA) where: Base-Base interactions energy: -582.501 where: short stacking energy: -227.973 Base-Backbone interact. energy: -0.861 local terms energy: -265.942301 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1025.478629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.478629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.303223 (E_RNA) where: Base-Base interactions energy: -558.589 where: short stacking energy: -225.344 Base-Backbone interact. energy: 1.048 local terms energy: -262.762013 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1265.268572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.268572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.071532 (E_RNA) where: Base-Base interactions energy: -746.659 where: short stacking energy: -313.475 Base-Backbone interact. energy: -1.502 local terms energy: -311.911405 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -92.918 Dist. restrs. and SS energy: -205.197 (S_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: 145 Temperature: 0.950000 Total energy: -1255.724996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.724996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.556012 (E_RNA) where: Base-Base interactions energy: -721.663 where: short stacking energy: -311.948 Base-Backbone interact. energy: -0.051 local terms energy: -328.842189 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -93.364 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1202.476667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.476667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.483730 (E_RNA) where: Base-Base interactions energy: -678.764 where: short stacking energy: -271.755 Base-Backbone interact. energy: -1.521 local terms energy: -315.198087 where: bonds (distance) C4'-P energy: -63.094 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1195.856320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.856320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.862043 (E_RNA) where: Base-Base interactions energy: -674.668 where: short stacking energy: -271.498 Base-Backbone interact. energy: -1.628 local terms energy: -312.566097 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -82.524 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1177.230901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.230901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.430901 (E_RNA) where: Base-Base interactions energy: -657.704 where: short stacking energy: -282.598 Base-Backbone interact. energy: 0.029 local terms energy: -310.756228 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -89.167 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1102.227191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.227191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.728484 (E_RNA) where: Base-Base interactions energy: -624.426 where: short stacking energy: -244.066 Base-Backbone interact. energy: -0.216 local terms energy: -276.087100 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: -201.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1103.425853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.425853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.133686 (E_RNA) where: Base-Base interactions energy: -623.622 where: short stacking energy: -247.168 Base-Backbone interact. energy: -1.015 local terms energy: -275.496937 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: -203.292 (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: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1097.135652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.135652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.153940 (E_RNA) where: Base-Base interactions energy: -626.101 where: short stacking energy: -264.756 Base-Backbone interact. energy: -0.420 local terms energy: -263.632539 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: -206.982 (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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1078.331769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.331769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.385425 (E_RNA) where: Base-Base interactions energy: -611.006 where: short stacking energy: -247.186 Base-Backbone interact. energy: -0.922 local terms energy: -259.457206 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: -206.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1038.293365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.293365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.108382 (E_RNA) where: Base-Base interactions energy: -580.128 where: short stacking energy: -226.033 Base-Backbone interact. energy: -3.463 local terms energy: -249.517582 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: -205.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1280.828256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.828256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.028256 (E_RNA) where: Base-Base interactions energy: -738.630 where: short stacking energy: -334.436 Base-Backbone interact. energy: 0.069 local terms energy: -333.466948 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -102.800 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1237.169554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.169554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.992434 (E_RNA) where: Base-Base interactions energy: -710.540 where: short stacking energy: -289.028 Base-Backbone interact. energy: 1.511 local terms energy: -322.963778 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -85.647 Dist. restrs. and SS energy: -205.177 (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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1209.455531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.455531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.155277 (E_RNA) where: Base-Base interactions energy: -687.382 where: short stacking energy: -277.535 Base-Backbone interact. energy: -1.018 local terms energy: -317.755721 where: bonds (distance) C4'-P energy: -65.828 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -85.930 Dist. restrs. and SS energy: -203.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1202.448478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.448478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.292020 (E_RNA) where: Base-Base interactions energy: -696.407 where: short stacking energy: -287.574 Base-Backbone interact. energy: -0.905 local terms energy: -299.980177 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: -205.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1122.932863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.932863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.132863 (E_RNA) where: Base-Base interactions energy: -636.164 where: short stacking energy: -252.749 Base-Backbone interact. energy: -1.387 local terms energy: -276.581856 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1139.159426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.159426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.359426 (E_RNA) where: Base-Base interactions energy: -662.035 where: short stacking energy: -253.506 Base-Backbone interact. energy: -0.775 local terms energy: -267.549005 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1099.474867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.474867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.196609 (E_RNA) where: Base-Base interactions energy: -612.941 where: short stacking energy: -248.109 Base-Backbone interact. energy: 0.136 local terms energy: -283.392189 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: -203.278 (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: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1103.635984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.635984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.332438 (E_RNA) where: Base-Base interactions energy: -638.871 where: short stacking energy: -252.129 Base-Backbone interact. energy: -0.263 local terms energy: -261.198542 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: -203.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1037.465682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.465682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.621270 (E_RNA) where: Base-Base interactions energy: -573.076 where: short stacking energy: -231.535 Base-Backbone interact. energy: -0.779 local terms energy: -265.765574 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -197.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1012.668018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.668018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.305422 (E_RNA) where: Base-Base interactions energy: -566.636 where: short stacking energy: -224.818 Base-Backbone interact. energy: -0.132 local terms energy: -242.537187 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: -203.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1294.579610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.579610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.239074 (E_RNA) where: Base-Base interactions energy: -748.897 where: short stacking energy: -323.231 Base-Backbone interact. energy: -0.905 local terms energy: -341.436406 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -70.686 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -98.218 Dist. restrs. and SS energy: -203.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1224.378118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.378118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.410612 (E_RNA) where: Base-Base interactions energy: -702.925 where: short stacking energy: -296.182 Base-Backbone interact. energy: -1.508 local terms energy: -312.978002 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -93.664 Dist. restrs. and SS energy: -206.968 (S_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: 147 Temperature: 1.000000 Total energy: -1231.471131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.471131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.502676 (E_RNA) where: Base-Base interactions energy: -712.923 where: short stacking energy: -309.362 Base-Backbone interact. energy: -1.332 local terms energy: -310.247907 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1195.233294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.233294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.234510 (E_RNA) where: Base-Base interactions energy: -677.674 where: short stacking energy: -275.973 Base-Backbone interact. energy: 1.968 local terms energy: -312.529229 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -87.444 Dist. restrs. and SS energy: -206.999 (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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1149.098195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.098195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.103450 (E_RNA) where: Base-Base interactions energy: -650.516 where: short stacking energy: -273.383 Base-Backbone interact. energy: -2.091 local terms energy: -289.496206 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -79.825 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1121.338744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.338744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.538744 (E_RNA) where: Base-Base interactions energy: -640.180 where: short stacking energy: -263.847 Base-Backbone interact. energy: -0.855 local terms energy: -271.503565 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1139.550025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.550025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.379981 (E_RNA) where: Base-Base interactions energy: -644.561 where: short stacking energy: -261.967 Base-Backbone interact. energy: -0.366 local terms energy: -289.452429 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: -205.170 (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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1085.174870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.174870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.323848 (E_RNA) where: Base-Base interactions energy: -616.581 where: short stacking energy: -249.170 Base-Backbone interact. energy: -0.952 local terms energy: -269.790741 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: -197.851 (S_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: 147 Temperature: 1.300000 Total energy: -1042.090249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.090249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.682613 (E_RNA) where: Base-Base interactions energy: -581.913 where: short stacking energy: -226.715 Base-Backbone interact. energy: 0.746 local terms energy: -259.515251 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: -201.408 (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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1018.982040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.982040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.081335 (E_RNA) where: Base-Base interactions energy: -573.619 where: short stacking energy: -230.738 Base-Backbone interact. energy: 0.151 local terms energy: -247.613317 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: -197.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1277.244942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.244942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.887674 (E_RNA) where: Base-Base interactions energy: -730.385 where: short stacking energy: -302.485 Base-Backbone interact. energy: -1.348 local terms energy: -342.155170 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -71.032 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -94.804 Dist. restrs. and SS energy: -203.357 (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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1235.807378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.807378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.642137 (E_RNA) where: Base-Base interactions energy: -712.785 where: short stacking energy: -307.834 Base-Backbone interact. energy: 0.975 local terms energy: -318.831331 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -84.389 Dist. restrs. and SS energy: -205.165 (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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1234.889316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.889316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.734994 (E_RNA) where: Base-Base interactions energy: -724.404 where: short stacking energy: -298.038 Base-Backbone interact. energy: 0.641 local terms energy: -305.971267 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -87.109 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1226.441689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.441689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.641689 (E_RNA) where: Base-Base interactions energy: -718.238 where: short stacking energy: -310.233 Base-Backbone interact. energy: -2.442 local terms energy: -296.961834 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -94.560 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1155.660869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.660869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.712754 (E_RNA) where: Base-Base interactions energy: -651.966 where: short stacking energy: -263.055 Base-Backbone interact. energy: -0.636 local terms energy: -296.110521 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -42.720 tors. eta vs tors. theta energy: -78.963 Dist. restrs. and SS energy: -206.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1144.986191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.986191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.820367 (E_RNA) where: Base-Base interactions energy: -649.839 where: short stacking energy: -258.042 Base-Backbone interact. energy: -1.280 local terms energy: -288.701517 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -83.226 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1128.023767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.023767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.521823 (E_RNA) where: Base-Base interactions energy: -627.403 where: short stacking energy: -261.536 Base-Backbone interact. energy: -0.626 local terms energy: -298.492902 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -81.361 Dist. restrs. and SS energy: -201.502 (S_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: 148 Temperature: 1.250000 Total energy: -1087.334191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.334191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.361004 (E_RNA) where: Base-Base interactions energy: -616.591 where: short stacking energy: -252.303 Base-Backbone interact. energy: -1.512 local terms energy: -262.257806 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -77.223 Dist. restrs. and SS energy: -206.973 (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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1046.146227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.146227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.910657 (E_RNA) where: Base-Base interactions energy: -575.669 where: short stacking energy: -251.238 Base-Backbone interact. energy: -0.979 local terms energy: -266.262110 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: -203.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -993.740380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.740380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.393690 (E_RNA) where: Base-Base interactions energy: -559.720 where: short stacking energy: -210.700 Base-Backbone interact. energy: -0.517 local terms energy: -230.156087 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -68.310 Dist. restrs. and SS energy: -203.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1271.468671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.468671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.727136 (E_RNA) where: Base-Base interactions energy: -745.917 where: short stacking energy: -317.655 Base-Backbone interact. energy: -1.123 local terms energy: -324.686975 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -96.879 Dist. restrs. and SS energy: -199.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1247.670728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.670728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.484400 (E_RNA) where: Base-Base interactions energy: -713.307 where: short stacking energy: -294.650 Base-Backbone interact. energy: -1.778 local terms energy: -327.399023 where: bonds (distance) C4'-P energy: -62.335 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1242.285397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.285397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.485397 (E_RNA) where: Base-Base interactions energy: -713.811 where: short stacking energy: -294.868 Base-Backbone interact. energy: -1.041 local terms energy: -318.633014 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -90.395 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1215.504561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.504561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.524517 (E_RNA) where: Base-Base interactions energy: -698.307 where: short stacking energy: -287.825 Base-Backbone interact. energy: 1.675 local terms energy: -311.891739 where: bonds (distance) C4'-P energy: -63.859 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -88.587 Dist. restrs. and SS energy: -206.980 (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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1145.060500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.060500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.882370 (E_RNA) where: Base-Base interactions energy: -658.378 where: short stacking energy: -287.153 Base-Backbone interact. energy: -0.793 local terms energy: -280.710643 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -76.980 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1135.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.302837 (E_RNA) where: Base-Base interactions energy: -648.212 where: short stacking energy: -275.058 Base-Backbone interact. energy: -0.800 local terms energy: -285.291072 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: -201.503 (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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1098.569551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.569551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.270120 (E_RNA) where: Base-Base interactions energy: -631.649 where: short stacking energy: -252.915 Base-Backbone interact. energy: -1.832 local terms energy: -263.789853 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: -201.299 (S_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: 149 Temperature: 1.250000 Total energy: -1051.533417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.533417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.592395 (E_RNA) where: Base-Base interactions energy: -578.105 where: short stacking energy: -238.401 Base-Backbone interact. energy: -1.435 local terms energy: -265.052292 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: -206.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1050.990504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.990504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.833398 (E_RNA) where: Base-Base interactions energy: -589.276 where: short stacking energy: -239.571 Base-Backbone interact. energy: -0.290 local terms energy: -256.268018 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: -205.157 (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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1008.510773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.510773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.553545 (E_RNA) where: Base-Base interactions energy: -573.741 where: short stacking energy: -222.397 Base-Backbone interact. energy: -0.188 local terms energy: -227.624386 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: -206.957 (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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1275.972382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.972382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.977614 (E_RNA) where: Base-Base interactions energy: -745.304 where: short stacking energy: -311.074 Base-Backbone interact. energy: -1.265 local terms energy: -322.409488 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -48.369 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1252.769204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.769204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.769488 (E_RNA) where: Base-Base interactions energy: -729.575 where: short stacking energy: -300.667 Base-Backbone interact. energy: -1.769 local terms energy: -314.425827 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -87.560 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1203.314477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.314477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.514477 (E_RNA) where: Base-Base interactions energy: -691.080 where: short stacking energy: -289.598 Base-Backbone interact. energy: -1.303 local terms energy: -302.132032 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -89.703 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1199.066502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.066502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.117716 (E_RNA) where: Base-Base interactions energy: -682.081 where: short stacking energy: -283.438 Base-Backbone interact. energy: -1.238 local terms energy: -308.798259 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -69.253 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: -206.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1145.583983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.583983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.629237 (E_RNA) where: Base-Base interactions energy: -654.612 where: short stacking energy: -266.382 Base-Backbone interact. energy: -0.288 local terms energy: -283.729898 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -85.388 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1146.445644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.445644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.645644 (E_RNA) where: Base-Base interactions energy: -648.659 where: short stacking energy: -271.103 Base-Backbone interact. energy: -0.694 local terms energy: -288.291966 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -82.004 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1119.806928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.806928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.635178 (E_RNA) where: Base-Base interactions energy: -634.919 where: short stacking energy: -271.367 Base-Backbone interact. energy: -0.995 local terms energy: -278.721142 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: -205.172 (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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1038.866394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.866394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.875182 (E_RNA) where: Base-Base interactions energy: -559.653 where: short stacking energy: -219.932 Base-Backbone interact. energy: 0.301 local terms energy: -272.523274 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1015.461143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.461143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.152034 (E_RNA) where: Base-Base interactions energy: -571.409 where: short stacking energy: -202.815 Base-Backbone interact. energy: -0.939 local terms energy: -239.803812 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: -203.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1032.115554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.115554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.766030 (E_RNA) where: Base-Base interactions energy: -587.074 where: short stacking energy: -224.394 Base-Backbone interact. energy: 2.716 local terms energy: -244.407829 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -69.846 Dist. restrs. and SS energy: -203.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1279.814821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.814821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.695013 (E_RNA) where: Base-Base interactions energy: -732.290 where: short stacking energy: -312.409 Base-Backbone interact. energy: -1.765 local terms energy: -340.639352 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -62.908 flat angles C4'-P-C4' energy: -71.405 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -94.538 Dist. restrs. and SS energy: -205.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1276.336224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.336224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.179334 (E_RNA) where: Base-Base interactions energy: -731.886 where: short stacking energy: -298.058 Base-Backbone interact. energy: -1.586 local terms energy: -337.707955 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -94.557 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1209.092127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.092127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.122435 (E_RNA) where: Base-Base interactions energy: -690.409 where: short stacking energy: -292.749 Base-Backbone interact. energy: -0.717 local terms energy: -310.996682 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -67.106 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -91.755 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1200.551311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.551311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.376311 (E_RNA) where: Base-Base interactions energy: -674.325 where: short stacking energy: -283.240 Base-Backbone interact. energy: -0.679 local terms energy: -320.372477 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -90.878 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1136.340986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.340986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.060766 (E_RNA) where: Base-Base interactions energy: -640.832 where: short stacking energy: -250.732 Base-Backbone interact. energy: -2.773 local terms energy: -289.455035 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: -203.280 (S_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: 151 Temperature: 1.150000 Total energy: -1128.714163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.714163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.355803 (E_RNA) where: Base-Base interactions energy: -636.689 where: short stacking energy: -256.613 Base-Backbone interact. energy: 2.083 local terms energy: -290.750018 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: -203.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1113.051347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.051347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.372736 (E_RNA) where: Base-Base interactions energy: -634.996 where: short stacking energy: -267.323 Base-Backbone interact. energy: 1.064 local terms energy: -279.440810 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -80.132 Dist. restrs. and SS energy: -199.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1068.491957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.491957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.329217 (E_RNA) where: Base-Base interactions energy: -617.056 where: short stacking energy: -223.910 Base-Backbone interact. energy: -0.904 local terms energy: -245.368553 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: -205.163 (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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1013.895181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.895181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.607501 (E_RNA) where: Base-Base interactions energy: -553.963 where: short stacking energy: -226.203 Base-Backbone interact. energy: 0.257 local terms energy: -258.902092 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: -201.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1033.370742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.370742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.275135 (E_RNA) where: Base-Base interactions energy: -572.540 where: short stacking energy: -232.394 Base-Backbone interact. energy: -0.964 local terms energy: -254.770935 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -71.269 Dist. restrs. and SS energy: -205.096 (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: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1297.161924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.161924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.361924 (E_RNA) where: Base-Base interactions energy: -755.881 where: short stacking energy: -313.926 Base-Backbone interact. energy: -0.643 local terms energy: -331.838311 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -59.756 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -87.940 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1247.373750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.373750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.239969 (E_RNA) where: Base-Base interactions energy: -726.072 where: short stacking energy: -292.733 Base-Backbone interact. energy: 3.003 local terms energy: -319.171365 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -87.518 Dist. restrs. and SS energy: -205.134 (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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1210.037527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.037527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.060884 (E_RNA) where: Base-Base interactions energy: -687.540 where: short stacking energy: -298.671 Base-Backbone interact. energy: 0.020 local terms energy: -315.541191 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -88.452 Dist. restrs. and SS energy: -206.977 (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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1181.599745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.599745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.331227 (E_RNA) where: Base-Base interactions energy: -683.281 where: short stacking energy: -288.639 Base-Backbone interact. energy: -0.365 local terms energy: -294.685175 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: -203.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1166.301184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.301184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.957646 (E_RNA) where: Base-Base interactions energy: -669.369 where: short stacking energy: -281.200 Base-Backbone interact. energy: -1.205 local terms energy: -292.384140 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: -203.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1120.955169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.955169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.979467 (E_RNA) where: Base-Base interactions energy: -641.828 where: short stacking energy: -271.371 Base-Backbone interact. energy: -1.441 local terms energy: -270.710766 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1132.578914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.578914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.113526 (E_RNA) where: Base-Base interactions energy: -657.657 where: short stacking energy: -261.053 Base-Backbone interact. energy: -1.077 local terms energy: -272.378955 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: -201.465 (S_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: 152 Temperature: 1.250000 Total energy: -1068.840187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.840187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.955995 (E_RNA) where: Base-Base interactions energy: -593.610 where: short stacking energy: -234.463 Base-Backbone interact. energy: -0.521 local terms energy: -276.825195 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: -197.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1031.010236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.010236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.146131 (E_RNA) where: Base-Base interactions energy: -582.910 where: short stacking energy: -239.174 Base-Backbone interact. energy: -0.302 local terms energy: -249.934153 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: -197.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -993.816413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.816413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.473402 (E_RNA) where: Base-Base interactions energy: -550.570 where: short stacking energy: -211.115 Base-Backbone interact. energy: -1.307 local terms energy: -238.596911 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1284.893885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.893885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.548355 (E_RNA) where: Base-Base interactions energy: -765.681 where: short stacking energy: -306.583 Base-Backbone interact. energy: -0.520 local terms energy: -315.346979 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -86.726 Dist. restrs. and SS energy: -203.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1248.457378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.457378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.657378 (E_RNA) where: Base-Base interactions energy: -743.498 where: short stacking energy: -290.179 Base-Backbone interact. energy: -2.121 local terms energy: -294.039153 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -82.180 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1217.015492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.015492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.019831 (E_RNA) where: Base-Base interactions energy: -698.272 where: short stacking energy: -286.585 Base-Backbone interact. energy: -1.569 local terms energy: -310.178427 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -69.757 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: -206.996 (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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1184.856281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.856281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.923441 (E_RNA) where: Base-Base interactions energy: -672.130 where: short stacking energy: -273.743 Base-Backbone interact. energy: -0.443 local terms energy: -305.351259 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -86.544 Dist. restrs. and SS energy: -206.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1148.152091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.152091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.169468 (E_RNA) where: Base-Base interactions energy: -655.039 where: short stacking energy: -273.712 Base-Backbone interact. energy: 2.408 local terms energy: -288.538076 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -78.400 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1152.391063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.391063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.416725 (E_RNA) where: Base-Base interactions energy: -657.118 where: short stacking energy: -278.716 Base-Backbone interact. energy: 0.324 local terms energy: -288.622607 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -88.580 Dist. restrs. and SS energy: -206.974 (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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1094.683416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.683416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.883416 (E_RNA) where: Base-Base interactions energy: -612.813 where: short stacking energy: -240.538 Base-Backbone interact. energy: -1.613 local terms energy: -271.457997 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1061.773278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.773278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.816053 (E_RNA) where: Base-Base interactions energy: -616.807 where: short stacking energy: -242.238 Base-Backbone interact. energy: 0.074 local terms energy: -238.083177 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: -206.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1040.950934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.950934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.788538 (E_RNA) where: Base-Base interactions energy: -574.306 where: short stacking energy: -235.775 Base-Backbone interact. energy: 0.683 local terms energy: -262.165434 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -75.519 Dist. restrs. and SS energy: -205.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1009.930624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.930624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.248620 (E_RNA) where: Base-Base interactions energy: -563.032 where: short stacking energy: -218.967 Base-Backbone interact. energy: 2.909 local terms energy: -250.125500 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: -199.682 (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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1280.334902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.334902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.337811 (E_RNA) where: Base-Base interactions energy: -741.990 where: short stacking energy: -290.672 Base-Backbone interact. energy: -2.084 local terms energy: -329.264332 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -71.072 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -87.737 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1257.102172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.102172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.118711 (E_RNA) where: Base-Base interactions energy: -719.078 where: short stacking energy: -294.183 Base-Backbone interact. energy: -0.578 local terms energy: -330.463314 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -63.742 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -85.076 Dist. restrs. and SS energy: -206.983 (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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1220.747010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.747010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.065330 (E_RNA) where: Base-Base interactions energy: -712.768 where: short stacking energy: -284.320 Base-Backbone interact. energy: -0.162 local terms energy: -308.135948 where: bonds (distance) C4'-P energy: -60.142 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: -199.682 (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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1201.916857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.916857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.789223 (E_RNA) where: Base-Base interactions energy: -692.223 where: short stacking energy: -290.846 Base-Backbone interact. energy: 2.971 local terms energy: -307.537275 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -88.491 Dist. restrs. and SS energy: -205.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1155.525338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.525338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.014472 (E_RNA) where: Base-Base interactions energy: -679.469 where: short stacking energy: -292.702 Base-Backbone interact. energy: 0.149 local terms energy: -274.694245 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -83.722 Dist. restrs. and SS energy: -201.511 (S_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: 154 Temperature: 1.150000 Total energy: -1129.855493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.855493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.676917 (E_RNA) where: Base-Base interactions energy: -621.931 where: short stacking energy: -259.687 Base-Backbone interact. energy: -1.048 local terms energy: -301.697867 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -82.036 Dist. restrs. and SS energy: -205.179 (S_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: 154 Temperature: 1.200000 Total energy: -1089.367465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.367465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.001239 (E_RNA) where: Base-Base interactions energy: -602.907 where: short stacking energy: -253.125 Base-Backbone interact. energy: -2.040 local terms energy: -281.054220 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -203.366 (S_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: 154 Temperature: 1.250000 Total energy: -1081.638587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.638587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.477828 (E_RNA) where: Base-Base interactions energy: -610.196 where: short stacking energy: -239.358 Base-Backbone interact. energy: -0.055 local terms energy: -266.227040 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -75.859 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1058.894602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.894602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.816012 (E_RNA) where: Base-Base interactions energy: -568.937 where: short stacking energy: -231.870 Base-Backbone interact. energy: -1.803 local terms energy: -283.076124 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: -205.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1023.948540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.948540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.379582 (E_RNA) where: Base-Base interactions energy: -560.817 where: short stacking energy: -222.371 Base-Backbone interact. energy: -0.916 local terms energy: -262.647001 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: -199.569 (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: 155 Temperature: 0.900000 Total energy: -1278.034065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.034065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.234065 (E_RNA) where: Base-Base interactions energy: -737.394 where: short stacking energy: -312.508 Base-Backbone interact. energy: -2.581 local terms energy: -329.258508 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -98.539 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1267.736971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.736971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.781290 (E_RNA) where: Base-Base interactions energy: -739.468 where: short stacking energy: -305.075 Base-Backbone interact. energy: -1.355 local terms energy: -319.958988 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -72.173 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -88.809 Dist. restrs. and SS energy: -206.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1205.661517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.661517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.130861 (E_RNA) where: Base-Base interactions energy: -689.274 where: short stacking energy: -291.740 Base-Backbone interact. energy: -0.244 local terms energy: -316.613770 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -48.686 tors. eta vs tors. theta energy: -85.974 Dist. restrs. and SS energy: -199.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1209.213687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.213687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.216724 (E_RNA) where: Base-Base interactions energy: -682.757 where: short stacking energy: -281.192 Base-Backbone interact. energy: 0.626 local terms energy: -320.084945 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -88.719 Dist. restrs. and SS energy: -206.997 (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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1150.394624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.394624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.594624 (E_RNA) where: Base-Base interactions energy: -634.892 where: short stacking energy: -276.485 Base-Backbone interact. energy: -2.428 local terms energy: -304.274247 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -72.941 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -90.532 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1095.995810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.995810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.045214 (E_RNA) where: Base-Base interactions energy: -600.727 where: short stacking energy: -254.690 Base-Backbone interact. energy: -0.776 local terms energy: -287.542330 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -78.106 Dist. restrs. and SS energy: -206.951 (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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1085.710975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.710975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.540715 (E_RNA) where: Base-Base interactions energy: -624.487 where: short stacking energy: -247.786 Base-Backbone interact. energy: -2.320 local terms energy: -253.733444 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: -205.170 (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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1078.466342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.466342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.283318 (E_RNA) where: Base-Base interactions energy: -615.078 where: short stacking energy: -240.652 Base-Backbone interact. energy: 0.151 local terms energy: -258.355970 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1047.594277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.594277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794277 (E_RNA) where: Base-Base interactions energy: -564.353 where: short stacking energy: -237.097 Base-Backbone interact. energy: -0.426 local terms energy: -274.015885 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -997.889587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.889587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.347139 (E_RNA) where: Base-Base interactions energy: -544.207 where: short stacking energy: -223.705 Base-Backbone interact. energy: -1.316 local terms energy: -250.824052 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: -201.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1287.859635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.859635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.947794 (E_RNA) where: Base-Base interactions energy: -753.923 where: short stacking energy: -304.335 Base-Backbone interact. energy: -0.261 local terms energy: -326.763725 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -64.834 flat angles P-C4'-P energy: -48.746 tors. eta vs tors. theta energy: -91.313 Dist. restrs. and SS energy: -206.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1252.221204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.221204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.292479 (E_RNA) where: Base-Base interactions energy: -740.356 where: short stacking energy: -313.523 Base-Backbone interact. energy: 1.913 local terms energy: -306.848986 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -61.521 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -89.976 Dist. restrs. and SS energy: -206.929 (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: 156 Temperature: 1.000000 Total energy: -1214.261965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.261965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.290812 (E_RNA) where: Base-Base interactions energy: -692.464 where: short stacking energy: -298.404 Base-Backbone interact. energy: -0.560 local terms energy: -314.266552 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: -206.971 (S_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: 156 Temperature: 1.050000 Total energy: -1183.922003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.922003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.558109 (E_RNA) where: Base-Base interactions energy: -660.655 where: short stacking energy: -288.292 Base-Backbone interact. energy: -0.266 local terms energy: -319.637166 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -92.582 Dist. restrs. and SS energy: -203.364 (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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1159.792291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.792291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.992291 (E_RNA) where: Base-Base interactions energy: -666.869 where: short stacking energy: -280.716 Base-Backbone interact. energy: -0.272 local terms energy: -283.851590 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -75.253 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1098.773530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.773530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.255453 (E_RNA) where: Base-Base interactions energy: -620.959 where: short stacking energy: -256.926 Base-Backbone interact. energy: -1.049 local terms energy: -275.246680 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -71.761 Dist. restrs. and SS energy: -201.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1098.145886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.145886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.936815 (E_RNA) where: Base-Base interactions energy: -628.904 where: short stacking energy: -245.595 Base-Backbone interact. energy: -1.055 local terms energy: -264.977172 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -68.887 Dist. restrs. and SS energy: -203.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1046.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.869385 (E_RNA) where: Base-Base interactions energy: -593.325 where: short stacking energy: -241.887 Base-Backbone interact. energy: 1.869 local terms energy: -248.413023 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: -206.963 (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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1053.399512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.399512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.152655 (E_RNA) where: Base-Base interactions energy: -586.113 where: short stacking energy: -234.814 Base-Backbone interact. energy: -0.047 local terms energy: -263.992938 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: -203.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1018.553070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.553070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.183451 (E_RNA) where: Base-Base interactions energy: -571.111 where: short stacking energy: -219.170 Base-Backbone interact. energy: -0.498 local terms energy: -243.574446 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: -203.370 (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: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1295.926104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.926104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.126104 (E_RNA) where: Base-Base interactions energy: -762.755 where: short stacking energy: -310.822 Base-Backbone interact. energy: -0.329 local terms energy: -324.042446 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -51.440 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1243.418301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.418301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.618301 (E_RNA) where: Base-Base interactions energy: -708.704 where: short stacking energy: -303.751 Base-Backbone interact. energy: -0.275 local terms energy: -325.639195 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -73.117 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -97.172 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1229.258739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.258739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.281598 (E_RNA) where: Base-Base interactions energy: -714.713 where: short stacking energy: -289.318 Base-Backbone interact. energy: -1.138 local terms energy: -306.430460 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -69.141 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -86.073 Dist. restrs. and SS energy: -206.977 (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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1197.594602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.594602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.794602 (E_RNA) where: Base-Base interactions energy: -694.952 where: short stacking energy: -279.234 Base-Backbone interact. energy: 1.685 local terms energy: -295.527465 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -90.161 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1134.291752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.291752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.315261 (E_RNA) where: Base-Base interactions energy: -632.398 where: short stacking energy: -256.416 Base-Backbone interact. energy: -1.518 local terms energy: -293.398307 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: -206.976 (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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1113.644972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.169535 (E_RNA) where: Base-Base interactions energy: -623.435 where: short stacking energy: -252.005 Base-Backbone interact. energy: -2.386 local terms energy: -286.348717 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -76.803 Dist. restrs. and SS energy: -201.475 (S_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: 157 Temperature: 1.200000 Total energy: -1075.626720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.626720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.752919 (E_RNA) where: Base-Base interactions energy: -584.581 where: short stacking energy: -235.167 Base-Backbone interact. energy: -0.718 local terms energy: -292.454161 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: -197.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1071.788238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.788238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.617776 (E_RNA) where: Base-Base interactions energy: -594.073 where: short stacking energy: -238.866 Base-Backbone interact. energy: -0.970 local terms energy: -271.575027 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: -205.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1044.500459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.500459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.516229 (E_RNA) where: Base-Base interactions energy: -585.022 where: short stacking energy: -252.753 Base-Backbone interact. energy: -0.791 local terms energy: -251.703024 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: -206.984 (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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1011.989476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.989476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.440168 (E_RNA) where: Base-Base interactions energy: -563.473 where: short stacking energy: -218.471 Base-Backbone interact. energy: 0.191 local terms energy: -247.158815 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: -201.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1275.660516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.660516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.691568 (E_RNA) where: Base-Base interactions energy: -762.636 where: short stacking energy: -311.086 Base-Backbone interact. energy: -1.776 local terms energy: -304.279707 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -64.718 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -89.053 Dist. restrs. and SS energy: -206.969 (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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1224.777697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.777697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.807182 (E_RNA) where: Base-Base interactions energy: -714.071 where: short stacking energy: -312.827 Base-Backbone interact. energy: -1.457 local terms energy: -302.279855 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -68.232 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -91.489 Dist. restrs. and SS energy: -206.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1224.866873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.866873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.901617 (E_RNA) where: Base-Base interactions energy: -716.819 where: short stacking energy: -288.895 Base-Backbone interact. energy: -0.865 local terms energy: -300.217816 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1200.623103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.623103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.630909 (E_RNA) where: Base-Base interactions energy: -673.542 where: short stacking energy: -269.066 Base-Backbone interact. energy: -1.890 local terms energy: -318.198509 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -70.370 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -89.717 Dist. restrs. and SS energy: -206.992 (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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1147.143527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.143527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.183733 (E_RNA) where: Base-Base interactions energy: -644.503 where: short stacking energy: -253.007 Base-Backbone interact. energy: -1.593 local terms energy: -294.088070 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -83.150 Dist. restrs. and SS energy: -206.960 (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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1123.046016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.046016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.938183 (E_RNA) where: Base-Base interactions energy: -638.530 where: short stacking energy: -264.024 Base-Backbone interact. energy: -3.208 local terms energy: -276.199967 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: -205.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1098.471243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.471243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.671243 (E_RNA) where: Base-Base interactions energy: -631.921 where: short stacking energy: -230.309 Base-Backbone interact. energy: -0.221 local terms energy: -257.528616 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1048.956830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.956830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.413591 (E_RNA) where: Base-Base interactions energy: -577.316 where: short stacking energy: -236.520 Base-Backbone interact. energy: -1.443 local terms energy: -268.654297 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -67.883 Dist. restrs. and SS energy: -201.543 (S_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: 158 Temperature: 1.300000 Total energy: -1044.901630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.901630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.389431 (E_RNA) where: Base-Base interactions energy: -578.867 where: short stacking energy: -214.592 Base-Backbone interact. energy: -0.599 local terms energy: -263.923038 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: -201.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1035.525259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.525259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.888693 (E_RNA) where: Base-Base interactions energy: -586.726 where: short stacking energy: -235.649 Base-Backbone interact. energy: -0.240 local terms energy: -248.922348 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: -199.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1286.493684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.493684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.514486 (E_RNA) where: Base-Base interactions energy: -760.294 where: short stacking energy: -296.656 Base-Backbone interact. energy: -1.523 local terms energy: -317.698179 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -96.886 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1236.586596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.586596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.786596 (E_RNA) where: Base-Base interactions energy: -700.969 where: short stacking energy: -304.660 Base-Backbone interact. energy: -0.846 local terms energy: -325.972323 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -91.467 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1246.269533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.269533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.293702 (E_RNA) where: Base-Base interactions energy: -704.918 where: short stacking energy: -300.581 Base-Backbone interact. energy: -0.575 local terms energy: -333.800527 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -89.932 Dist. restrs. and SS energy: -206.976 (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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1186.743846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.743846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.943846 (E_RNA) where: Base-Base interactions energy: -685.156 where: short stacking energy: -271.067 Base-Backbone interact. energy: -2.044 local terms energy: -290.743545 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -72.485 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1141.578907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.578907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.442186 (E_RNA) where: Base-Base interactions energy: -635.002 where: short stacking energy: -266.769 Base-Backbone interact. energy: -1.246 local terms energy: -300.194214 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -67.735 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: -205.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1109.956702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.956702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.807204 (E_RNA) where: Base-Base interactions energy: -622.556 where: short stacking energy: -237.658 Base-Backbone interact. energy: -0.694 local terms energy: -281.557036 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: -205.149 (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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1114.997647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.997647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.197647 (E_RNA) where: Base-Base interactions energy: -630.502 where: short stacking energy: -240.156 Base-Backbone interact. energy: -0.656 local terms energy: -275.039469 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1064.109033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.109033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.112497 (E_RNA) where: Base-Base interactions energy: -589.025 where: short stacking energy: -229.032 Base-Backbone interact. energy: 0.548 local terms energy: -268.635988 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: -206.997 (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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1060.937881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.937881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.092407 (E_RNA) where: Base-Base interactions energy: -589.678 where: short stacking energy: -230.148 Base-Backbone interact. energy: -0.567 local terms energy: -272.847344 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: -197.845 (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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1023.478027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.478027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.493940 (E_RNA) where: Base-Base interactions energy: -578.420 where: short stacking energy: -234.473 Base-Backbone interact. energy: -2.400 local terms energy: -235.674538 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: -206.984 (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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1280.735843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.735843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.565329 (E_RNA) where: Base-Base interactions energy: -749.849 where: short stacking energy: -306.988 Base-Backbone interact. energy: -0.188 local terms energy: -325.528967 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -95.470 Dist. restrs. and SS energy: -205.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1243.805204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.805204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.622781 (E_RNA) where: Base-Base interactions energy: -698.488 where: short stacking energy: -285.511 Base-Backbone interact. energy: -1.264 local terms energy: -338.870914 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -91.876 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1227.745869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.745869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.579683 (E_RNA) where: Base-Base interactions energy: -708.336 where: short stacking energy: -294.864 Base-Backbone interact. energy: -0.790 local terms energy: -313.453757 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -69.221 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: -205.166 (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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1201.685078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.685078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.512691 (E_RNA) where: Base-Base interactions energy: -679.176 where: short stacking energy: -278.420 Base-Backbone interact. energy: -1.965 local terms energy: -315.372195 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -85.713 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1168.685391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.685391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.885391 (E_RNA) where: Base-Base interactions energy: -649.321 where: short stacking energy: -270.952 Base-Backbone interact. energy: -1.651 local terms energy: -308.913757 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1090.249734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.249734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.354875 (E_RNA) where: Base-Base interactions energy: -610.945 where: short stacking energy: -245.047 Base-Backbone interact. energy: 0.193 local terms energy: -281.603591 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: -197.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1104.915968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.915968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.573573 (E_RNA) where: Base-Base interactions energy: -635.440 where: short stacking energy: -245.964 Base-Backbone interact. energy: -0.560 local terms energy: -265.574023 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -76.963 Dist. restrs. and SS energy: -203.342 (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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1063.605504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.605504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.480834 (E_RNA) where: Base-Base interactions energy: -587.481 where: short stacking energy: -241.043 Base-Backbone interact. energy: -1.615 local terms energy: -269.385639 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: -205.125 (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: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1050.528904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.528904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.995935 (E_RNA) where: Base-Base interactions energy: -611.299 where: short stacking energy: -239.512 Base-Backbone interact. energy: -0.324 local terms energy: -237.373387 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: -201.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1027.633238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.633238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.116401 (E_RNA) where: Base-Base interactions energy: -582.384 where: short stacking energy: -233.452 Base-Backbone interact. energy: 1.048 local terms energy: -244.780767 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -201.517 (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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1299.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.096893 (E_RNA) where: Base-Base interactions energy: -754.478 where: short stacking energy: -314.105 Base-Backbone interact. energy: -1.188 local terms energy: -336.430227 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -100.605 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1242.994517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.994517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.002411 (E_RNA) where: Base-Base interactions energy: -703.780 where: short stacking energy: -309.345 Base-Backbone interact. energy: -0.811 local terms energy: -331.411817 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -98.826 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1230.026393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.026393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.891298 (E_RNA) where: Base-Base interactions energy: -705.798 where: short stacking energy: -312.617 Base-Backbone interact. energy: -1.933 local terms energy: -317.160756 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -89.776 Dist. restrs. and SS energy: -205.135 (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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1184.504757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.504757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.361043 (E_RNA) where: Base-Base interactions energy: -662.132 where: short stacking energy: -278.174 Base-Backbone interact. energy: -3.411 local terms energy: -313.818263 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -82.725 Dist. restrs. and SS energy: -205.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1168.521843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.521843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.357413 (E_RNA) where: Base-Base interactions energy: -663.875 where: short stacking energy: -267.712 Base-Backbone interact. energy: -0.279 local terms energy: -299.203115 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -86.412 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1150.575812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.575812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.392306 (E_RNA) where: Base-Base interactions energy: -659.667 where: short stacking energy: -275.426 Base-Backbone interact. energy: -1.378 local terms energy: -284.347178 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -88.200 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1093.800811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.800811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.116406 (E_RNA) where: Base-Base interactions energy: -599.130 where: short stacking energy: -235.283 Base-Backbone interact. energy: 1.277 local terms energy: -298.263739 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -77.535 Dist. restrs. and SS energy: -197.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1067.962346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.962346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.496703 (E_RNA) where: Base-Base interactions energy: -601.066 where: short stacking energy: -240.130 Base-Backbone interact. energy: -0.856 local terms energy: -264.574979 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: -201.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1049.325796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.325796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.339072 (E_RNA) where: Base-Base interactions energy: -602.058 where: short stacking energy: -239.500 Base-Backbone interact. energy: -1.609 local terms energy: -238.672242 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: -206.987 (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: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1006.804440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.804440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.123732 (E_RNA) where: Base-Base interactions energy: -571.222 where: short stacking energy: -220.430 Base-Backbone interact. energy: -0.510 local terms energy: -235.392367 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: -199.681 (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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1297.401435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.401435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.426842 (E_RNA) where: Base-Base interactions energy: -741.535 where: short stacking energy: -316.608 Base-Backbone interact. energy: -1.913 local terms energy: -346.978272 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -101.794 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1205.249726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.249726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.076022 (E_RNA) where: Base-Base interactions energy: -686.601 where: short stacking energy: -289.556 Base-Backbone interact. energy: -2.369 local terms energy: -311.105614 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -85.120 Dist. restrs. and SS energy: -205.174 (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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1189.934470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.934470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.134470 (E_RNA) where: Base-Base interactions energy: -672.332 where: short stacking energy: -283.584 Base-Backbone interact. energy: -2.261 local terms energy: -306.541473 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -67.829 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -85.547 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1223.807705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.807705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.486292 (E_RNA) where: Base-Base interactions energy: -696.357 where: short stacking energy: -306.133 Base-Backbone interact. energy: -1.609 local terms energy: -322.520497 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -92.684 Dist. restrs. and SS energy: -203.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1177.221334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.221334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.262487 (E_RNA) where: Base-Base interactions energy: -685.717 where: short stacking energy: -283.592 Base-Backbone interact. energy: -1.184 local terms energy: -283.361783 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: -206.959 (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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1160.334822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.334822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.534822 (E_RNA) where: Base-Base interactions energy: -657.899 where: short stacking energy: -253.060 Base-Backbone interact. energy: -3.480 local terms energy: -290.156641 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1090.733261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.733261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.560360 (E_RNA) where: Base-Base interactions energy: -578.302 where: short stacking energy: -227.211 Base-Backbone interact. energy: -0.673 local terms energy: -306.585497 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: -205.173 (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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1062.175235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.175235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.764653 (E_RNA) where: Base-Base interactions energy: -609.869 where: short stacking energy: -255.548 Base-Backbone interact. energy: 0.776 local terms energy: -251.671114 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: -201.411 (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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1039.022218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.022218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.646611 (E_RNA) where: Base-Base interactions energy: -604.361 where: short stacking energy: -223.421 Base-Backbone interact. energy: 1.138 local terms energy: -232.423488 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: -203.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1010.543077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.543077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.494890 (E_RNA) where: Base-Base interactions energy: -555.208 where: short stacking energy: -228.673 Base-Backbone interact. energy: -1.680 local terms energy: -248.606976 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: -205.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1316.781553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.781553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.981553 (E_RNA) where: Base-Base interactions energy: -764.675 where: short stacking energy: -329.787 Base-Backbone interact. energy: 1.326 local terms energy: -344.632692 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -102.712 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1225.104031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.104031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.384181 (E_RNA) where: Base-Base interactions energy: -695.860 where: short stacking energy: -295.456 Base-Backbone interact. energy: -1.472 local terms energy: -328.051377 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -90.146 Dist. restrs. and SS energy: -199.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1187.483754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.483754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.168546 (E_RNA) where: Base-Base interactions energy: -670.935 where: short stacking energy: -279.829 Base-Backbone interact. energy: -0.231 local terms energy: -313.002184 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -68.298 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -88.101 Dist. restrs. and SS energy: -203.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1191.981609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.981609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.009096 (E_RNA) where: Base-Base interactions energy: -668.469 where: short stacking energy: -272.298 Base-Backbone interact. energy: -1.160 local terms energy: -315.380667 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -83.642 Dist. restrs. and SS energy: -206.973 (S_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: 163 Temperature: 1.100000 Total energy: -1172.935344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.935344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.135344 (E_RNA) where: Base-Base interactions energy: -664.345 where: short stacking energy: -279.697 Base-Backbone interact. energy: -3.038 local terms energy: -296.752451 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -82.118 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1169.181440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.181440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.004667 (E_RNA) where: Base-Base interactions energy: -672.707 where: short stacking energy: -278.482 Base-Backbone interact. energy: -2.538 local terms energy: -288.759738 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -84.268 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1114.631851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.631851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.502400 (E_RNA) where: Base-Base interactions energy: -619.437 where: short stacking energy: -246.302 Base-Backbone interact. energy: 0.040 local terms energy: -290.104834 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: -205.129 (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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1033.662175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.662175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.549760 (E_RNA) where: Base-Base interactions energy: -574.412 where: short stacking energy: -217.703 Base-Backbone interact. energy: 1.147 local terms energy: -255.285107 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: -205.112 (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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1035.773087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.773087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.203660 (E_RNA) where: Base-Base interactions energy: -594.925 where: short stacking energy: -237.718 Base-Backbone interact. energy: 0.900 local terms energy: -242.178650 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: -199.569 (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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -999.121810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.796124 (E_RNA) where: Base-Base interactions energy: -566.635 where: short stacking energy: -218.259 Base-Backbone interact. energy: 1.146 local terms energy: -236.307172 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: -197.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1295.446613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.446613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.492706 (E_RNA) where: Base-Base interactions energy: -764.173 where: short stacking energy: -315.187 Base-Backbone interact. energy: -2.227 local terms energy: -322.092205 where: bonds (distance) C4'-P energy: -61.587 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -68.115 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -89.470 Dist. restrs. and SS energy: -206.954 (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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1218.522930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.522930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.722930 (E_RNA) where: Base-Base interactions energy: -675.581 where: short stacking energy: -296.345 Base-Backbone interact. energy: -2.320 local terms energy: -331.822621 where: bonds (distance) C4'-P energy: -63.323 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -88.960 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1201.458582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.458582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.495686 (E_RNA) where: Base-Base interactions energy: -665.026 where: short stacking energy: -289.879 Base-Backbone interact. energy: -1.764 local terms energy: -327.705751 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -88.063 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1185.081784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.081784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.017675 (E_RNA) where: Base-Base interactions energy: -686.997 where: short stacking energy: -286.775 Base-Backbone interact. energy: -2.589 local terms energy: -299.432157 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -86.305 Dist. restrs. and SS energy: -196.064 (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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1189.554361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.554361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.385788 (E_RNA) where: Base-Base interactions energy: -688.231 where: short stacking energy: -268.175 Base-Backbone interact. energy: -0.709 local terms energy: -295.445540 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: -205.169 (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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1133.517905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.517905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.535562 (E_RNA) where: Base-Base interactions energy: -641.479 where: short stacking energy: -270.850 Base-Backbone interact. energy: 1.123 local terms energy: -286.179544 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1115.734419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.734419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.989118 (E_RNA) where: Base-Base interactions energy: -625.113 where: short stacking energy: -256.084 Base-Backbone interact. energy: -0.363 local terms energy: -292.512676 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: -197.745 (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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1075.340156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.340156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.990878 (E_RNA) where: Base-Base interactions energy: -598.987 where: short stacking energy: -244.043 Base-Backbone interact. energy: -0.911 local terms energy: -272.091991 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: -203.349 (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: 164 Temperature: 1.300000 Total energy: -1049.217728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.217728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.505204 (E_RNA) where: Base-Base interactions energy: -584.144 where: short stacking energy: -240.981 Base-Backbone interact. energy: -0.529 local terms energy: -264.831924 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: -199.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1000.083648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.083648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.897014 (E_RNA) where: Base-Base interactions energy: -554.732 where: short stacking energy: -214.065 Base-Backbone interact. energy: -0.703 local terms energy: -239.462240 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: -205.187 (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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1294.480896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.480896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.150739 (E_RNA) where: Base-Base interactions energy: -761.357 where: short stacking energy: -319.936 Base-Backbone interact. energy: -1.315 local terms energy: -328.478623 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -70.255 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -96.570 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1226.480718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.480718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.302982 (E_RNA) where: Base-Base interactions energy: -696.034 where: short stacking energy: -304.961 Base-Backbone interact. energy: -1.798 local terms energy: -323.470395 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -68.175 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -89.651 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1177.914626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.914626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.114626 (E_RNA) where: Base-Base interactions energy: -665.178 where: short stacking energy: -287.917 Base-Backbone interact. energy: -4.083 local terms energy: -299.854263 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -76.012 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1196.356509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.356509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.182129 (E_RNA) where: Base-Base interactions energy: -673.860 where: short stacking energy: -285.763 Base-Backbone interact. energy: -1.171 local terms energy: -316.151419 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -83.721 Dist. restrs. and SS energy: -205.174 (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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1188.947227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.947227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.947461 (E_RNA) where: Base-Base interactions energy: -675.369 where: short stacking energy: -284.270 Base-Backbone interact. energy: -1.069 local terms energy: -305.509588 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -87.651 Dist. restrs. and SS energy: -207.000 (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: 165 Temperature: 1.150000 Total energy: -1122.666281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.666281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.702665 (E_RNA) where: Base-Base interactions energy: -628.955 where: short stacking energy: -253.914 Base-Backbone interact. energy: -2.050 local terms energy: -284.698365 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -74.789 Dist. restrs. and SS energy: -206.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1100.531564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.531564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.179257 (E_RNA) where: Base-Base interactions energy: -614.340 where: short stacking energy: -257.836 Base-Backbone interact. energy: -1.363 local terms energy: -281.476972 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -51.873 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1053.730158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.730158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.584493 (E_RNA) where: Base-Base interactions energy: -593.773 where: short stacking energy: -244.278 Base-Backbone interact. energy: 1.496 local terms energy: -269.307315 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -66.548 Dist. restrs. and SS energy: -192.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1032.078947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.078947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.884505 (E_RNA) where: Base-Base interactions energy: -570.171 where: short stacking energy: -231.342 Base-Backbone interact. energy: 0.437 local terms energy: -257.149935 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -67.632 Dist. restrs. and SS energy: -205.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -999.212539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.212539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.862235 (E_RNA) where: Base-Base interactions energy: -543.634 where: short stacking energy: -224.526 Base-Backbone interact. energy: -1.075 local terms energy: -251.153315 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: -203.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1313.321847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.321847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.398775 (E_RNA) where: Base-Base interactions energy: -768.845 where: short stacking energy: -314.495 Base-Backbone interact. energy: -1.315 local terms energy: -336.238193 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -100.270 Dist. restrs. and SS energy: -206.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1220.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.088274 (E_RNA) where: Base-Base interactions energy: -694.901 where: short stacking energy: -298.527 Base-Backbone interact. energy: 1.771 local terms energy: -318.958964 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -91.017 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1216.222796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.222796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.422796 (E_RNA) where: Base-Base interactions energy: -694.984 where: short stacking energy: -306.857 Base-Backbone interact. energy: -0.148 local terms energy: -312.291120 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -68.491 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -88.496 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1167.136937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.136937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.336937 (E_RNA) where: Base-Base interactions energy: -662.806 where: short stacking energy: -278.683 Base-Backbone interact. energy: -1.071 local terms energy: -294.459776 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -78.243 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1190.624591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.624591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.635470 (E_RNA) where: Base-Base interactions energy: -686.571 where: short stacking energy: -297.921 Base-Backbone interact. energy: -2.080 local terms energy: -294.984419 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -89.992 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1137.823875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.823875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.828558 (E_RNA) where: Base-Base interactions energy: -641.162 where: short stacking energy: -263.262 Base-Backbone interact. energy: 2.421 local terms energy: -292.087083 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: -206.995 (S_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: 166 Temperature: 1.200000 Total energy: -1109.932522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.932522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.788427 (E_RNA) where: Base-Base interactions energy: -636.759 where: short stacking energy: -251.705 Base-Backbone interact. energy: -1.797 local terms energy: -266.231609 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -76.889 Dist. restrs. and SS energy: -205.144 (S_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: 166 Temperature: 1.250000 Total energy: -1054.221759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.221759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.709779 (E_RNA) where: Base-Base interactions energy: -576.840 where: short stacking energy: -235.460 Base-Backbone interact. energy: 1.086 local terms energy: -276.955786 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: -201.512 (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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1026.735096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.735096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.753992 (E_RNA) where: Base-Base interactions energy: -583.840 where: short stacking energy: -235.174 Base-Backbone interact. energy: -2.135 local terms energy: -233.778532 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -64.215 Dist. restrs. and SS energy: -206.981 (S_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: 166 Temperature: 1.350000 Total energy: -1001.648930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.648930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.656665 (E_RNA) where: Base-Base interactions energy: -578.517 where: short stacking energy: -220.868 Base-Backbone interact. energy: -0.224 local terms energy: -215.916485 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1316.699818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.699818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.005022 (E_RNA) where: Base-Base interactions energy: -770.887 where: short stacking energy: -307.472 Base-Backbone interact. energy: -1.511 local terms energy: -344.606461 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -73.057 flat angles P-C4'-P energy: -50.233 tors. eta vs tors. theta energy: -97.737 Dist. restrs. and SS energy: -199.695 (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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1234.104812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.104812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.122831 (E_RNA) where: Base-Base interactions energy: -713.442 where: short stacking energy: -299.227 Base-Backbone interact. energy: -0.512 local terms energy: -313.168682 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -84.520 Dist. restrs. and SS energy: -206.982 (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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1217.897404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.897404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.629145 (E_RNA) where: Base-Base interactions energy: -695.428 where: short stacking energy: -293.942 Base-Backbone interact. energy: -1.559 local terms energy: -317.642433 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -84.507 Dist. restrs. and SS energy: -203.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1205.561930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.561930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.563600 (E_RNA) where: Base-Base interactions energy: -693.318 where: short stacking energy: -291.390 Base-Backbone interact. energy: 0.114 local terms energy: -305.360155 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -93.496 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1175.255327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.255327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.363961 (E_RNA) where: Base-Base interactions energy: -663.493 where: short stacking energy: -276.029 Base-Backbone interact. energy: -2.247 local terms energy: -311.623818 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -83.413 Dist. restrs. and SS energy: -197.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1159.691462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.691462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.753450 (E_RNA) where: Base-Base interactions energy: -652.348 where: short stacking energy: -268.427 Base-Backbone interact. energy: -0.730 local terms energy: -299.675278 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: -206.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1127.042587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.042587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.056163 (E_RNA) where: Base-Base interactions energy: -633.705 where: short stacking energy: -267.250 Base-Backbone interact. energy: -0.090 local terms energy: -286.261758 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -78.223 Dist. restrs. and SS energy: -206.986 (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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1067.691315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.691315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.518118 (E_RNA) where: Base-Base interactions energy: -589.905 where: short stacking energy: -243.153 Base-Backbone interact. energy: -1.868 local terms energy: -270.745188 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -74.590 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1012.654410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.654410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.467802 (E_RNA) where: Base-Base interactions energy: -576.856 where: short stacking energy: -235.793 Base-Backbone interact. energy: -0.681 local terms energy: -233.931012 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: -201.187 (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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -998.989728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.989728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.077092 (E_RNA) where: Base-Base interactions energy: -565.725 where: short stacking energy: -230.975 Base-Backbone interact. energy: 0.148 local terms energy: -235.499536 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: -197.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1295.702878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.702878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.714321 (E_RNA) where: Base-Base interactions energy: -756.702 where: short stacking energy: -315.501 Base-Backbone interact. energy: -0.550 local terms energy: -331.462189 where: bonds (distance) C4'-P energy: -64.941 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -92.919 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1238.417127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.417127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.427332 (E_RNA) where: Base-Base interactions energy: -714.876 where: short stacking energy: -296.786 Base-Backbone interact. energy: -0.352 local terms energy: -316.199976 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -90.092 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1223.975510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.975510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.175510 (E_RNA) where: Base-Base interactions energy: -700.361 where: short stacking energy: -282.284 Base-Backbone interact. energy: -1.881 local terms energy: -312.933758 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1171.130532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.130532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.330532 (E_RNA) where: Base-Base interactions energy: -664.684 where: short stacking energy: -297.724 Base-Backbone interact. energy: -0.346 local terms energy: -297.299954 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -86.040 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1138.227505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.227505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.098835 (E_RNA) where: Base-Base interactions energy: -657.781 where: short stacking energy: -255.856 Base-Backbone interact. energy: 1.858 local terms energy: -277.176025 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: -205.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1127.305684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.305684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.317444 (E_RNA) where: Base-Base interactions energy: -646.663 where: short stacking energy: -261.397 Base-Backbone interact. energy: -0.496 local terms energy: -273.158327 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1115.834205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.834205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.676249 (E_RNA) where: Base-Base interactions energy: -636.924 where: short stacking energy: -264.060 Base-Backbone interact. energy: 2.747 local terms energy: -276.499110 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -79.656 Dist. restrs. and SS energy: -205.158 (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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1057.890092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.890092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.926649 (E_RNA) where: Base-Base interactions energy: -587.446 where: short stacking energy: -250.825 Base-Backbone interact. energy: -0.865 local terms energy: -262.616229 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -71.806 Dist. restrs. and SS energy: -206.963 (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: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1045.354623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.354623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.051780 (E_RNA) where: Base-Base interactions energy: -583.868 where: short stacking energy: -223.678 Base-Backbone interact. energy: 0.166 local terms energy: -258.349400 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: -203.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -999.479444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.479444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.862743 (E_RNA) where: Base-Base interactions energy: -560.116 where: short stacking energy: -220.755 Base-Backbone interact. energy: -1.079 local terms energy: -238.668091 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: -199.617 (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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1283.711590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.711590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.911590 (E_RNA) where: Base-Base interactions energy: -745.136 where: short stacking energy: -309.437 Base-Backbone interact. energy: -2.231 local terms energy: -327.544961 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -89.793 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1209.456462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.456462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.656462 (E_RNA) where: Base-Base interactions energy: -694.431 where: short stacking energy: -299.023 Base-Backbone interact. energy: 0.177 local terms energy: -306.403129 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -88.912 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1245.642773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.642773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.842773 (E_RNA) where: Base-Base interactions energy: -714.638 where: short stacking energy: -300.468 Base-Backbone interact. energy: -1.706 local terms energy: -320.498983 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -93.539 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1201.033201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.033201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.041121 (E_RNA) where: Base-Base interactions energy: -683.922 where: short stacking energy: -288.788 Base-Backbone interact. energy: -1.373 local terms energy: -308.745909 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -86.030 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1144.518467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.518467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.388258 (E_RNA) where: Base-Base interactions energy: -636.561 where: short stacking energy: -262.899 Base-Backbone interact. energy: -2.050 local terms energy: -300.777042 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -62.093 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -83.760 Dist. restrs. and SS energy: -205.130 (S_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: 169 Temperature: 1.150000 Total energy: -1141.503799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.503799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.173444 (E_RNA) where: Base-Base interactions energy: -638.904 where: short stacking energy: -269.789 Base-Backbone interact. energy: -1.178 local terms energy: -298.091376 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1115.962925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.962925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.963045 (E_RNA) where: Base-Base interactions energy: -640.593 where: short stacking energy: -255.545 Base-Backbone interact. energy: 1.132 local terms energy: -269.502371 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1063.785593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.785593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.654392 (E_RNA) where: Base-Base interactions energy: -610.363 where: short stacking energy: -242.030 Base-Backbone interact. energy: -1.073 local terms energy: -247.218130 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: -205.131 (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: -1038.548032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.548032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.556664 (E_RNA) where: Base-Base interactions energy: -584.618 where: short stacking energy: -223.750 Base-Backbone interact. energy: -1.958 local terms energy: -244.980671 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1015.863476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.863476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.489152 (E_RNA) where: Base-Base interactions energy: -581.438 where: short stacking energy: -213.856 Base-Backbone interact. energy: -0.890 local terms energy: -230.161919 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: -203.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1294.234084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.234084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.235798 (E_RNA) where: Base-Base interactions energy: -760.793 where: short stacking energy: -317.747 Base-Backbone interact. energy: 0.305 local terms energy: -326.747463 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -92.249 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1224.525936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.525936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.725936 (E_RNA) where: Base-Base interactions energy: -688.598 where: short stacking energy: -288.427 Base-Backbone interact. energy: -1.255 local terms energy: -325.873013 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -91.765 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1240.910138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.910138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.110138 (E_RNA) where: Base-Base interactions energy: -718.830 where: short stacking energy: -298.552 Base-Backbone interact. energy: 0.537 local terms energy: -313.817625 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -95.764 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1188.637379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.637379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.641237 (E_RNA) where: Base-Base interactions energy: -680.879 where: short stacking energy: -280.470 Base-Backbone interact. energy: 0.177 local terms energy: -300.939516 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -68.823 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -77.447 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1131.578176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.578176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.279962 (E_RNA) where: Base-Base interactions energy: -647.199 where: short stacking energy: -262.987 Base-Backbone interact. energy: -1.240 local terms energy: -279.841521 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: -203.298 (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: 170 Temperature: 1.150000 Total energy: -1140.476353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.476353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.941419 (E_RNA) where: Base-Base interactions energy: -646.833 where: short stacking energy: -257.177 Base-Backbone interact. energy: -2.596 local terms energy: -289.512761 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: -201.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1141.453588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.453588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.653588 (E_RNA) where: Base-Base interactions energy: -631.237 where: short stacking energy: -238.911 Base-Backbone interact. energy: -2.114 local terms energy: -299.302246 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -48.906 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1063.707700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.707700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.394327 (E_RNA) where: Base-Base interactions energy: -588.813 where: short stacking energy: -237.915 Base-Backbone interact. energy: -0.329 local terms energy: -271.252186 where: bonds (distance) C4'-P energy: -58.698 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: -203.313 (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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1045.845539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.845539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.694550 (E_RNA) where: Base-Base interactions energy: -565.637 where: short stacking energy: -239.538 Base-Backbone interact. energy: -0.135 local terms energy: -274.922901 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -82.238 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1001.413030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.413030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.718727 (E_RNA) where: Base-Base interactions energy: -560.613 where: short stacking energy: -214.768 Base-Backbone interact. energy: -1.140 local terms energy: -239.966232 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: -199.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1275.504608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.504608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.505496 (E_RNA) where: Base-Base interactions energy: -742.368 where: short stacking energy: -315.620 Base-Backbone interact. energy: -1.466 local terms energy: -324.671582 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -93.204 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1286.728837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.728837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.572233 (E_RNA) where: Base-Base interactions energy: -774.389 where: short stacking energy: -306.774 Base-Backbone interact. energy: -1.240 local terms energy: -305.943163 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -88.517 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1202.872955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.872955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.072955 (E_RNA) where: Base-Base interactions energy: -691.665 where: short stacking energy: -280.004 Base-Backbone interact. energy: -0.320 local terms energy: -302.087320 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1188.704972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.704972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.904972 (E_RNA) where: Base-Base interactions energy: -677.313 where: short stacking energy: -295.932 Base-Backbone interact. energy: -0.124 local terms energy: -302.467823 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -61.821 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1153.756361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.756361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.584544 (E_RNA) where: Base-Base interactions energy: -646.007 where: short stacking energy: -271.714 Base-Backbone interact. energy: -1.111 local terms energy: -301.467029 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -81.553 Dist. restrs. and SS energy: -205.172 (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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1140.307650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.307650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.775225 (E_RNA) where: Base-Base interactions energy: -672.760 where: short stacking energy: -271.149 Base-Backbone interact. energy: -0.513 local terms energy: -267.502511 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -84.115 Dist. restrs. and SS energy: -199.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1121.487463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.487463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.001712 (E_RNA) where: Base-Base interactions energy: -639.148 where: short stacking energy: -272.865 Base-Backbone interact. energy: -1.393 local terms energy: -279.461259 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -78.668 Dist. restrs. and SS energy: -201.486 (S_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: 171 Temperature: 1.250000 Total energy: -1051.741538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.741538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.391715 (E_RNA) where: Base-Base interactions energy: -592.978 where: short stacking energy: -226.965 Base-Backbone interact. energy: -0.119 local terms energy: -255.294568 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: -203.350 (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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1053.828308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.828308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.550234 (E_RNA) where: Base-Base interactions energy: -583.657 where: short stacking energy: -229.337 Base-Backbone interact. energy: -1.099 local terms energy: -265.794966 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: -203.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1003.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.653148 (E_RNA) where: Base-Base interactions energy: -562.960 where: short stacking energy: -227.128 Base-Backbone interact. energy: 2.140 local terms energy: -235.833482 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: -206.971 (S_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: 172 Temperature: 0.900000 Total energy: -1291.669341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.669341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.322404 (E_RNA) where: Base-Base interactions energy: -770.880 where: short stacking energy: -317.792 Base-Backbone interact. energy: -1.584 local terms energy: -315.858700 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -91.608 Dist. restrs. and SS energy: -203.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1279.726209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.726209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.359721 (E_RNA) where: Base-Base interactions energy: -740.809 where: short stacking energy: -303.502 Base-Backbone interact. energy: 0.638 local terms energy: -336.188401 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -91.111 Dist. restrs. and SS energy: -203.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1199.211352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.211352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.411352 (E_RNA) where: Base-Base interactions energy: -661.896 where: short stacking energy: -280.018 Base-Backbone interact. energy: -0.467 local terms energy: -328.048168 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -93.308 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1156.932497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.932497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.938941 (E_RNA) where: Base-Base interactions energy: -653.458 where: short stacking energy: -281.931 Base-Backbone interact. energy: -1.391 local terms energy: -295.090441 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -86.020 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1186.718201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.718201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.361193 (E_RNA) where: Base-Base interactions energy: -682.946 where: short stacking energy: -271.177 Base-Backbone interact. energy: -0.705 local terms energy: -299.710084 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -62.932 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -85.802 Dist. restrs. and SS energy: -203.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1142.647999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.647999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.505345 (E_RNA) where: Base-Base interactions energy: -658.128 where: short stacking energy: -282.278 Base-Backbone interact. energy: -0.007 local terms energy: -279.370715 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -82.196 Dist. restrs. and SS energy: -205.143 (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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1115.833762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.833762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.839229 (E_RNA) where: Base-Base interactions energy: -626.067 where: short stacking energy: -252.691 Base-Backbone interact. energy: 2.539 local terms energy: -285.311008 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: -206.995 (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: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1077.796290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.796290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.145022 (E_RNA) where: Base-Base interactions energy: -614.359 where: short stacking energy: -247.699 Base-Backbone interact. energy: -0.787 local terms energy: -262.998962 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: -199.651 (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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1033.825696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.825696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.666264 (E_RNA) where: Base-Base interactions energy: -581.514 where: short stacking energy: -225.682 Base-Backbone interact. energy: 0.263 local terms energy: -247.415248 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: -205.159 (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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1038.790089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.790089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.847746 (E_RNA) where: Base-Base interactions energy: -588.386 where: short stacking energy: -222.900 Base-Backbone interact. energy: -0.506 local terms energy: -242.955984 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: -206.942 (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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1294.997173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.997173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.041024 (E_RNA) where: Base-Base interactions energy: -769.442 where: short stacking energy: -315.108 Base-Backbone interact. energy: -1.162 local terms energy: -317.436697 where: bonds (distance) C4'-P energy: -63.529 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -90.710 Dist. restrs. and SS energy: -206.956 (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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1270.430602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.430602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.630602 (E_RNA) where: Base-Base interactions energy: -742.060 where: short stacking energy: -318.669 Base-Backbone interact. energy: -0.302 local terms energy: -319.268598 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -99.408 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1225.721699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.721699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.008339 (E_RNA) where: Base-Base interactions energy: -704.731 where: short stacking energy: -310.321 Base-Backbone interact. energy: -0.549 local terms energy: -320.728174 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -92.238 Dist. restrs. and SS energy: -199.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1202.975725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.975725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.983418 (E_RNA) where: Base-Base interactions energy: -703.565 where: short stacking energy: -283.289 Base-Backbone interact. energy: -0.716 local terms energy: -291.702000 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: -206.992 (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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1166.268180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.268180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.088129 (E_RNA) where: Base-Base interactions energy: -656.818 where: short stacking energy: -281.584 Base-Backbone interact. energy: -0.292 local terms energy: -303.978746 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -86.801 Dist. restrs. and SS energy: -205.180 (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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1114.337665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.337665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.235651 (E_RNA) where: Base-Base interactions energy: -629.478 where: short stacking energy: -257.740 Base-Backbone interact. energy: 0.378 local terms energy: -280.135988 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -75.737 Dist. restrs. and SS energy: -205.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1075.815014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.815014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.663773 (E_RNA) where: Base-Base interactions energy: -596.248 where: short stacking energy: -248.289 Base-Backbone interact. energy: 1.249 local terms energy: -275.665497 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -74.464 Dist. restrs. and SS energy: -205.151 (S_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: 173 Temperature: 1.250000 Total energy: -1081.547461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.547461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.874473 (E_RNA) where: Base-Base interactions energy: -621.460 where: short stacking energy: -253.635 Base-Backbone interact. energy: -1.054 local terms energy: -259.361199 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: -199.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1049.795695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.795695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.806490 (E_RNA) where: Base-Base interactions energy: -577.857 where: short stacking energy: -226.057 Base-Backbone interact. energy: -0.460 local terms energy: -264.489757 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: -206.989 (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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1004.985410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.985410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.636073 (E_RNA) where: Base-Base interactions energy: -548.952 where: short stacking energy: -219.680 Base-Backbone interact. energy: -0.677 local terms energy: -252.007281 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: -203.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1283.307337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.507337 (E_RNA) where: Base-Base interactions energy: -746.216 where: short stacking energy: -313.246 Base-Backbone interact. energy: -0.610 local terms energy: -327.681012 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -57.149 tors. eta vs tors. theta energy: -96.702 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1275.103942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.103942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.113634 (E_RNA) where: Base-Base interactions energy: -748.496 where: short stacking energy: -291.888 Base-Backbone interact. energy: -0.036 local terms energy: -319.582079 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -86.639 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1224.500547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.500547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.511862 (E_RNA) where: Base-Base interactions energy: -723.357 where: short stacking energy: -276.543 Base-Backbone interact. energy: -0.966 local terms energy: -293.188340 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -84.996 Dist. restrs. and SS energy: -206.989 (S_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: 174 Temperature: 1.050000 Total energy: -1189.890380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.890380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.090380 (E_RNA) where: Base-Base interactions energy: -692.559 where: short stacking energy: -286.091 Base-Backbone interact. energy: -1.387 local terms energy: -287.144134 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1153.432544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.432544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.443687 (E_RNA) where: Base-Base interactions energy: -652.713 where: short stacking energy: -277.730 Base-Backbone interact. energy: 0.546 local terms energy: -294.276950 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -88.236 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1121.195116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.195116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.617912 (E_RNA) where: Base-Base interactions energy: -640.647 where: short stacking energy: -266.253 Base-Backbone interact. energy: -1.601 local terms energy: -277.369485 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -80.554 Dist. restrs. and SS energy: -201.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1105.310992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.310992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.976115 (E_RNA) where: Base-Base interactions energy: -641.525 where: short stacking energy: -260.361 Base-Backbone interact. energy: -1.051 local terms energy: -259.400355 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -79.725 Dist. restrs. and SS energy: -203.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1106.461939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.461939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.149342 (E_RNA) where: Base-Base interactions energy: -621.540 where: short stacking energy: -264.557 Base-Backbone interact. energy: 2.399 local terms energy: -284.008450 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -74.723 Dist. restrs. and SS energy: -203.313 (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: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1038.995812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.995812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.676719 (E_RNA) where: Base-Base interactions energy: -583.844 where: short stacking energy: -235.000 Base-Backbone interact. energy: -0.664 local terms energy: -251.168047 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: -203.319 (S_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: 174 Temperature: 1.350000 Total energy: -1028.670736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.670736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.312957 (E_RNA) where: Base-Base interactions energy: -567.752 where: short stacking energy: -231.302 Base-Backbone interact. energy: -1.010 local terms energy: -256.551208 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: -203.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1305.923681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.923681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.923719 (E_RNA) where: Base-Base interactions energy: -762.599 where: short stacking energy: -312.340 Base-Backbone interact. energy: -1.376 local terms energy: -334.948293 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -63.282 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -105.129 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1264.658823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.658823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.858823 (E_RNA) where: Base-Base interactions energy: -741.709 where: short stacking energy: -309.305 Base-Backbone interact. energy: 1.570 local terms energy: -315.719815 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -52.563 tors. eta vs tors. theta energy: -86.966 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1223.636623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.636623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.656854 (E_RNA) where: Base-Base interactions energy: -714.750 where: short stacking energy: -280.843 Base-Backbone interact. energy: -1.357 local terms energy: -300.548997 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1170.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.302746 (E_RNA) where: Base-Base interactions energy: -656.572 where: short stacking energy: -276.778 Base-Backbone interact. energy: -0.024 local terms energy: -304.706205 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -88.581 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1149.004583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.004583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.699106 (E_RNA) where: Base-Base interactions energy: -650.618 where: short stacking energy: -264.925 Base-Backbone interact. energy: -2.872 local terms energy: -292.208951 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: -203.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1105.821394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.821394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.529959 (E_RNA) where: Base-Base interactions energy: -629.763 where: short stacking energy: -265.514 Base-Backbone interact. energy: -0.894 local terms energy: -271.872594 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -73.417 Dist. restrs. and SS energy: -203.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1134.737680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.737680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.563470 (E_RNA) where: Base-Base interactions energy: -668.305 where: short stacking energy: -291.929 Base-Backbone interact. energy: 1.157 local terms energy: -262.415968 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -91.150 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1068.679809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.679809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.360769 (E_RNA) where: Base-Base interactions energy: -601.160 where: short stacking energy: -238.575 Base-Backbone interact. energy: -0.082 local terms energy: -264.118906 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: -203.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1057.686092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.686092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.158881 (E_RNA) where: Base-Base interactions energy: -598.456 where: short stacking energy: -222.720 Base-Backbone interact. energy: -2.144 local terms energy: -255.559397 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: -201.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1006.597852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.597852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.073744 (E_RNA) where: Base-Base interactions energy: -559.668 where: short stacking energy: -221.545 Base-Backbone interact. energy: -1.755 local terms energy: -243.650513 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: -201.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1300.707659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.707659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.550139 (E_RNA) where: Base-Base interactions energy: -764.258 where: short stacking energy: -312.877 Base-Backbone interact. energy: -0.282 local terms energy: -331.010502 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -71.552 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -95.158 Dist. restrs. and SS energy: -205.158 (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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1274.405327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.405327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.652001 (E_RNA) where: Base-Base interactions energy: -743.959 where: short stacking energy: -304.472 Base-Backbone interact. energy: -0.571 local terms energy: -325.121553 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -91.323 Dist. restrs. and SS energy: -204.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1212.596341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.596341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.796341 (E_RNA) where: Base-Base interactions energy: -697.046 where: short stacking energy: -284.915 Base-Backbone interact. energy: -2.366 local terms energy: -304.384059 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -84.482 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1212.768619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.768619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.968619 (E_RNA) where: Base-Base interactions energy: -699.457 where: short stacking energy: -276.067 Base-Backbone interact. energy: -1.304 local terms energy: -303.207460 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1154.717761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.717761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.917761 (E_RNA) where: Base-Base interactions energy: -655.132 where: short stacking energy: -264.930 Base-Backbone interact. energy: -1.801 local terms energy: -288.983958 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -81.084 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1102.387509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.387509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.587509 (E_RNA) where: Base-Base interactions energy: -628.296 where: short stacking energy: -267.140 Base-Backbone interact. energy: -0.921 local terms energy: -264.369667 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -70.968 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1121.747391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.747391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.947391 (E_RNA) where: Base-Base interactions energy: -622.749 where: short stacking energy: -246.836 Base-Backbone interact. energy: 1.983 local terms energy: -292.181852 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1088.822189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.822189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.484371 (E_RNA) where: Base-Base interactions energy: -621.273 where: short stacking energy: -261.948 Base-Backbone interact. energy: -2.281 local terms energy: -261.930254 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: -203.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1071.713633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.713633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.080368 (E_RNA) where: Base-Base interactions energy: -607.242 where: short stacking energy: -256.256 Base-Backbone interact. energy: -0.411 local terms energy: -264.427362 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -82.361 Dist. restrs. and SS energy: -199.633 (S_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: 176 Temperature: 1.350000 Total energy: -988.410457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.410457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.575889 (E_RNA) where: Base-Base interactions energy: -540.851 where: short stacking energy: -210.673 Base-Backbone interact. energy: 2.187 local terms energy: -251.911996 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: -197.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1319.784385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.784385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.984385 (E_RNA) where: Base-Base interactions energy: -780.871 where: short stacking energy: -313.196 Base-Backbone interact. energy: 1.265 local terms energy: -331.378580 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -95.915 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1243.842301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.842301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.042301 (E_RNA) where: Base-Base interactions energy: -715.177 where: short stacking energy: -307.681 Base-Backbone interact. energy: -0.102 local terms energy: -319.763287 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -49.752 tors. eta vs tors. theta energy: -91.986 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1253.482127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.482127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.358426 (E_RNA) where: Base-Base interactions energy: -730.045 where: short stacking energy: -281.315 Base-Backbone interact. energy: -2.201 local terms energy: -316.112013 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -92.162 Dist. restrs. and SS energy: -205.124 (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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1164.134359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.134359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.161159 (E_RNA) where: Base-Base interactions energy: -656.686 where: short stacking energy: -263.062 Base-Backbone interact. energy: -1.742 local terms energy: -298.732475 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -78.367 Dist. restrs. and SS energy: -206.973 (S_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: 177 Temperature: 1.100000 Total energy: -1173.169283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.169283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.000183 (E_RNA) where: Base-Base interactions energy: -688.100 where: short stacking energy: -256.953 Base-Backbone interact. energy: 0.987 local terms energy: -280.886623 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -75.829 Dist. restrs. and SS energy: -205.169 (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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1152.634055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.634055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.977468 (E_RNA) where: Base-Base interactions energy: -654.180 where: short stacking energy: -254.442 Base-Backbone interact. energy: -1.506 local terms energy: -297.291562 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -65.369 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -78.231 Dist. restrs. and SS energy: -199.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1072.602555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.602555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.477558 (E_RNA) where: Base-Base interactions energy: -596.645 where: short stacking energy: -243.008 Base-Backbone interact. energy: -2.190 local terms energy: -268.642771 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: -205.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1077.719728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.719728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.383752 (E_RNA) where: Base-Base interactions energy: -601.729 where: short stacking energy: -250.466 Base-Backbone interact. energy: -0.889 local terms energy: -271.765437 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: -203.336 (S_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: 177 Temperature: 1.300000 Total energy: -1060.282470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.282470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.992840 (E_RNA) where: Base-Base interactions energy: -592.307 where: short stacking energy: -233.896 Base-Backbone interact. energy: -2.902 local terms energy: -261.783829 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: -203.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1005.555416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.555416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.598488 (E_RNA) where: Base-Base interactions energy: -563.820 where: short stacking energy: -229.991 Base-Backbone interact. energy: -1.203 local terms energy: -244.575600 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: -195.957 (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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1311.022541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.022541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.046387 (E_RNA) where: Base-Base interactions energy: -770.790 where: short stacking energy: -308.151 Base-Backbone interact. energy: -1.031 local terms energy: -332.225402 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -69.547 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -94.373 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1230.405744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.405744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.414788 (E_RNA) where: Base-Base interactions energy: -704.302 where: short stacking energy: -303.727 Base-Backbone interact. energy: -0.710 local terms energy: -318.402182 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -73.104 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -95.368 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1246.002482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.002482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.006817 (E_RNA) where: Base-Base interactions energy: -701.728 where: short stacking energy: -289.979 Base-Backbone interact. energy: -1.411 local terms energy: -335.867124 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -90.501 Dist. restrs. and SS energy: -206.996 (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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1153.776988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.776988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.787925 (E_RNA) where: Base-Base interactions energy: -653.416 where: short stacking energy: -284.800 Base-Backbone interact. energy: -1.209 local terms energy: -292.162964 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -79.282 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1212.268158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.268158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.092831 (E_RNA) where: Base-Base interactions energy: -692.938 where: short stacking energy: -286.213 Base-Backbone interact. energy: -0.511 local terms energy: -313.643677 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -60.040 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -83.067 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1162.424581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.424581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.277599 (E_RNA) where: Base-Base interactions energy: -660.242 where: short stacking energy: -269.950 Base-Backbone interact. energy: -0.926 local terms energy: -296.109103 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -83.028 Dist. restrs. and SS energy: -205.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1078.669460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.669460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.190915 (E_RNA) where: Base-Base interactions energy: -602.880 where: short stacking energy: -251.768 Base-Backbone interact. energy: -0.378 local terms energy: -273.933493 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: -201.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1110.585959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.585959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.121059 (E_RNA) where: Base-Base interactions energy: -627.284 where: short stacking energy: -262.163 Base-Backbone interact. energy: 1.863 local terms energy: -283.700301 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: -201.465 (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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1051.983560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.983560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.545058 (E_RNA) where: Base-Base interactions energy: -581.997 where: short stacking energy: -235.227 Base-Backbone interact. energy: -0.368 local terms energy: -268.180272 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: -201.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1002.371503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.371503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.210275 (E_RNA) where: Base-Base interactions energy: -556.736 where: short stacking energy: -215.076 Base-Backbone interact. energy: -1.264 local terms energy: -239.210358 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1294.020011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.020011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.838141 (E_RNA) where: Base-Base interactions energy: -764.488 where: short stacking energy: -315.513 Base-Backbone interact. energy: 0.794 local terms energy: -325.144047 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -95.457 Dist. restrs. and SS energy: -205.182 (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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1253.610460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.610460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.464888 (E_RNA) where: Base-Base interactions energy: -719.658 where: short stacking energy: -305.648 Base-Backbone interact. energy: -2.581 local terms energy: -326.226034 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -70.337 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: -205.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1194.131094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.131094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.146828 (E_RNA) where: Base-Base interactions energy: -680.527 where: short stacking energy: -282.300 Base-Backbone interact. energy: -0.482 local terms energy: -306.138066 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -69.291 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: -206.984 (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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1206.248256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.248256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.060737 (E_RNA) where: Base-Base interactions energy: -716.726 where: short stacking energy: -284.072 Base-Backbone interact. energy: -1.638 local terms energy: -282.696664 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1150.134320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.134320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.334320 (E_RNA) where: Base-Base interactions energy: -649.828 where: short stacking energy: -263.945 Base-Backbone interact. energy: -2.216 local terms energy: -289.289911 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -80.864 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1139.838000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.838000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.038000 (E_RNA) where: Base-Base interactions energy: -628.404 where: short stacking energy: -256.427 Base-Backbone interact. energy: -0.913 local terms energy: -301.720845 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1090.239711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.239711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.871425 (E_RNA) where: Base-Base interactions energy: -609.343 where: short stacking energy: -257.562 Base-Backbone interact. energy: -0.481 local terms energy: -277.047544 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -69.172 Dist. restrs. and SS energy: -203.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1048.993393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.993393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.646952 (E_RNA) where: Base-Base interactions energy: -603.106 where: short stacking energy: -250.154 Base-Backbone interact. energy: -0.284 local terms energy: -242.256690 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: -203.346 (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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1064.036838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.036838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.045111 (E_RNA) where: Base-Base interactions energy: -601.883 where: short stacking energy: -243.922 Base-Backbone interact. energy: -2.043 local terms energy: -253.119002 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: -206.992 (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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1013.803497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.803497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.457643 (E_RNA) where: Base-Base interactions energy: -571.860 where: short stacking energy: -226.649 Base-Backbone interact. energy: -0.512 local terms energy: -238.085140 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: -203.346 (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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1288.321138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.321138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.344499 (E_RNA) where: Base-Base interactions energy: -753.952 where: short stacking energy: -310.709 Base-Backbone interact. energy: 1.903 local terms energy: -329.294877 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -72.612 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -91.517 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1237.480572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.480572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.101603 (E_RNA) where: Base-Base interactions energy: -701.339 where: short stacking energy: -294.732 Base-Backbone interact. energy: -2.377 local terms energy: -330.385303 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -95.633 Dist. restrs. and SS energy: -203.379 (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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1238.933517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.933517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.934871 (E_RNA) where: Base-Base interactions energy: -710.460 where: short stacking energy: -293.710 Base-Backbone interact. energy: -2.667 local terms energy: -318.807803 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -68.593 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -88.683 Dist. restrs. and SS energy: -206.999 (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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1181.058314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.058314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.743118 (E_RNA) where: Base-Base interactions energy: -677.962 where: short stacking energy: -283.940 Base-Backbone interact. energy: -0.608 local terms energy: -299.172820 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -78.987 Dist. restrs. and SS energy: -203.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1155.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.736335 (E_RNA) where: Base-Base interactions energy: -640.403 where: short stacking energy: -268.190 Base-Backbone interact. energy: -2.538 local terms energy: -309.795267 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -64.067 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -85.884 Dist. restrs. and SS energy: -203.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1127.369616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.369616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.569616 (E_RNA) where: Base-Base interactions energy: -637.982 where: short stacking energy: -256.736 Base-Backbone interact. energy: -1.070 local terms energy: -279.517677 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1070.856353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.856353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.690953 (E_RNA) where: Base-Base interactions energy: -597.326 where: short stacking energy: -237.407 Base-Backbone interact. energy: -0.805 local terms energy: -267.560079 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: -205.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1042.769202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.769202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.504542 (E_RNA) where: Base-Base interactions energy: -579.487 where: short stacking energy: -237.975 Base-Backbone interact. energy: -0.162 local terms energy: -259.856144 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: -203.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1072.695463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.695463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.365829 (E_RNA) where: Base-Base interactions energy: -610.250 where: short stacking energy: -246.326 Base-Backbone interact. energy: -0.954 local terms energy: -258.161764 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -76.411 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1016.815186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.815186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.263579 (E_RNA) where: Base-Base interactions energy: -568.667 where: short stacking energy: -227.370 Base-Backbone interact. energy: 0.412 local terms energy: -247.007813 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: -201.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1300.256294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.256294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.456294 (E_RNA) where: Base-Base interactions energy: -756.083 where: short stacking energy: -308.771 Base-Backbone interact. energy: 1.142 local terms energy: -336.515202 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -102.363 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1240.414218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.414218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.424594 (E_RNA) where: Base-Base interactions energy: -700.001 where: short stacking energy: -299.489 Base-Backbone interact. energy: -1.747 local terms energy: -331.676472 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -93.719 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1233.674145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.674145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.355809 (E_RNA) where: Base-Base interactions energy: -710.880 where: short stacking energy: -293.445 Base-Backbone interact. energy: -3.391 local terms energy: -316.084124 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1169.279415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.279415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.479415 (E_RNA) where: Base-Base interactions energy: -662.905 where: short stacking energy: -268.747 Base-Backbone interact. energy: 0.553 local terms energy: -298.126832 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -67.940 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -77.196 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1163.123784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.123784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.135121 (E_RNA) where: Base-Base interactions energy: -670.098 where: short stacking energy: -279.639 Base-Backbone interact. energy: -1.713 local terms energy: -284.324294 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -79.048 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1125.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.083044 (E_RNA) where: Base-Base interactions energy: -630.851 where: short stacking energy: -267.382 Base-Backbone interact. energy: -0.719 local terms energy: -286.512942 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -81.933 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1096.863901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.863901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.869772 (E_RNA) where: Base-Base interactions energy: -625.925 where: short stacking energy: -256.874 Base-Backbone interact. energy: -0.849 local terms energy: -263.096150 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -73.382 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1078.648736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.648736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.476457 (E_RNA) where: Base-Base interactions energy: -602.612 where: short stacking energy: -232.263 Base-Backbone interact. energy: -2.548 local terms energy: -268.316639 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1038.707772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.707772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.725224 (E_RNA) where: Base-Base interactions energy: -577.605 where: short stacking energy: -235.830 Base-Backbone interact. energy: -0.373 local terms energy: -253.747405 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: -206.983 (S_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: 181 Temperature: 1.350000 Total energy: -998.309397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.309397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.045927 (E_RNA) where: Base-Base interactions energy: -564.988 where: short stacking energy: -212.107 Base-Backbone interact. energy: 0.904 local terms energy: -230.961803 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: -203.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1304.480736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.480736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.506596 (E_RNA) where: Base-Base interactions energy: -756.108 where: short stacking energy: -315.936 Base-Backbone interact. energy: 1.979 local terms energy: -343.377330 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -97.999 Dist. restrs. and SS energy: -206.974 (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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1250.467625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.467625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.135157 (E_RNA) where: Base-Base interactions energy: -718.528 where: short stacking energy: -314.743 Base-Backbone interact. energy: -0.029 local terms energy: -328.578266 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -71.638 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: -203.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1222.889686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.889686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.089686 (E_RNA) where: Base-Base interactions energy: -713.887 where: short stacking energy: -306.678 Base-Backbone interact. energy: -0.738 local terms energy: -299.464738 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -87.000 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1173.414574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.414574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.614574 (E_RNA) where: Base-Base interactions energy: -672.232 where: short stacking energy: -277.800 Base-Backbone interact. energy: -1.103 local terms energy: -291.279381 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -83.892 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1149.081084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.081084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.559834 (E_RNA) where: Base-Base interactions energy: -650.751 where: short stacking energy: -279.004 Base-Backbone interact. energy: -0.959 local terms energy: -295.849669 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: -201.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1102.588281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.588281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.218079 (E_RNA) where: Base-Base interactions energy: -652.498 where: short stacking energy: -263.735 Base-Backbone interact. energy: 0.215 local terms energy: -246.934441 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -69.649 Dist. restrs. and SS energy: -203.370 (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: 182 Temperature: 1.200000 Total energy: -1116.633425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.633425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.203892 (E_RNA) where: Base-Base interactions energy: -633.576 where: short stacking energy: -261.953 Base-Backbone interact. energy: -0.412 local terms energy: -281.215809 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -76.441 Dist. restrs. and SS energy: -201.430 (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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1089.187110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.187110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.669373 (E_RNA) where: Base-Base interactions energy: -617.100 where: short stacking energy: -227.986 Base-Backbone interact. energy: -0.891 local terms energy: -269.678625 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: -201.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1029.748818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.748818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.752438 (E_RNA) where: Base-Base interactions energy: -571.229 where: short stacking energy: -230.872 Base-Backbone interact. energy: 0.363 local terms energy: -251.886283 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: -206.996 (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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1002.705655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.705655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.905655 (E_RNA) where: Base-Base interactions energy: -563.018 where: short stacking energy: -211.681 Base-Backbone interact. energy: -1.558 local terms energy: -229.329245 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1315.036678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.092718 (E_RNA) where: Base-Base interactions energy: -777.942 where: short stacking energy: -308.823 Base-Backbone interact. energy: 1.650 local terms energy: -331.800973 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -97.361 Dist. restrs. and SS energy: -206.944 (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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1229.426703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.426703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.289871 (E_RNA) where: Base-Base interactions energy: -703.480 where: short stacking energy: -308.462 Base-Backbone interact. energy: -2.352 local terms energy: -318.458097 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: -205.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1244.127299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.127299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.989049 (E_RNA) where: Base-Base interactions energy: -717.848 where: short stacking energy: -301.859 Base-Backbone interact. energy: -1.521 local terms energy: -319.620773 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -97.719 Dist. restrs. and SS energy: -205.138 (S_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: 183 Temperature: 1.050000 Total energy: -1204.961957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.961957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.770979 (E_RNA) where: Base-Base interactions energy: -689.457 where: short stacking energy: -290.828 Base-Backbone interact. energy: -0.935 local terms energy: -309.378406 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -87.467 Dist. restrs. and SS energy: -205.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1127.346733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.346733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.355046 (E_RNA) where: Base-Base interactions energy: -624.802 where: short stacking energy: -260.009 Base-Backbone interact. energy: -1.353 local terms energy: -294.199115 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -85.019 Dist. restrs. and SS energy: -206.992 (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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1149.532308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.532308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.732308 (E_RNA) where: Base-Base interactions energy: -661.931 where: short stacking energy: -277.111 Base-Backbone interact. energy: -3.897 local terms energy: -274.904614 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -82.218 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1071.567094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.567094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.221890 (E_RNA) where: Base-Base interactions energy: -599.612 where: short stacking energy: -253.849 Base-Backbone interact. energy: -0.306 local terms energy: -268.303514 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: -203.345 (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: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1101.094226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.094226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.965752 (E_RNA) where: Base-Base interactions energy: -622.407 where: short stacking energy: -247.103 Base-Backbone interact. energy: -1.449 local terms energy: -272.109251 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: -205.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1028.075613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.098750 (E_RNA) where: Base-Base interactions energy: -572.764 where: short stacking energy: -216.652 Base-Backbone interact. energy: 0.845 local terms energy: -249.180053 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: -206.977 (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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1003.320314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.320314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.970394 (E_RNA) where: Base-Base interactions energy: -543.576 where: short stacking energy: -207.423 Base-Backbone interact. energy: 3.602 local terms energy: -259.996494 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: -203.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1316.545278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.545278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.745278 (E_RNA) where: Base-Base interactions energy: -780.199 where: short stacking energy: -318.868 Base-Backbone interact. energy: -1.402 local terms energy: -326.144169 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -96.238 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1250.400925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.400925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.211202 (E_RNA) where: Base-Base interactions energy: -715.543 where: short stacking energy: -293.683 Base-Backbone interact. energy: -1.221 local terms energy: -328.447482 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -95.700 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1228.966984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.966984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.166984 (E_RNA) where: Base-Base interactions energy: -691.977 where: short stacking energy: -278.238 Base-Backbone interact. energy: -1.095 local terms energy: -327.095575 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -89.943 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1225.373142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.373142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.374969 (E_RNA) where: Base-Base interactions energy: -704.331 where: short stacking energy: -278.973 Base-Backbone interact. energy: -0.804 local terms energy: -313.239798 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -85.217 Dist. restrs. and SS energy: -206.998 (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: 184 Temperature: 1.100000 Total energy: -1137.971947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.971947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.804683 (E_RNA) where: Base-Base interactions energy: -645.252 where: short stacking energy: -261.840 Base-Backbone interact. energy: -1.395 local terms energy: -286.157104 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: -205.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1145.439853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.439853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.900384 (E_RNA) where: Base-Base interactions energy: -651.575 where: short stacking energy: -268.242 Base-Backbone interact. energy: -0.640 local terms energy: -291.685196 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -79.761 Dist. restrs. and SS energy: -201.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1109.014461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.014461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.214461 (E_RNA) where: Base-Base interactions energy: -630.922 where: short stacking energy: -258.795 Base-Backbone interact. energy: 0.234 local terms energy: -269.526054 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -73.812 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1071.155017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.155017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.233334 (E_RNA) where: Base-Base interactions energy: -599.450 where: short stacking energy: -250.312 Base-Backbone interact. energy: 0.780 local terms energy: -265.563359 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: -206.922 (S_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: 184 Temperature: 1.300000 Total energy: -1064.190441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.190441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.031251 (E_RNA) where: Base-Base interactions energy: -584.495 where: short stacking energy: -252.866 Base-Backbone interact. energy: 5.434 local terms energy: -279.970139 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: -205.159 (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: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1031.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.698255 (E_RNA) where: Base-Base interactions energy: -585.261 where: short stacking energy: -226.935 Base-Backbone interact. energy: -1.679 local terms energy: -237.758023 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1304.169190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.169190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.170730 (E_RNA) where: Base-Base interactions energy: -751.192 where: short stacking energy: -309.087 Base-Backbone interact. energy: -1.242 local terms energy: -344.736463 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -94.775 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1258.502256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.502256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.702256 (E_RNA) where: Base-Base interactions energy: -712.654 where: short stacking energy: -288.698 Base-Backbone interact. energy: -2.115 local terms energy: -334.932459 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -68.071 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -91.077 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1212.250629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.250629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.283400 (E_RNA) where: Base-Base interactions energy: -698.052 where: short stacking energy: -284.961 Base-Backbone interact. energy: -0.162 local terms energy: -307.068622 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -90.190 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1209.720528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.720528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.550073 (E_RNA) where: Base-Base interactions energy: -699.101 where: short stacking energy: -290.973 Base-Backbone interact. energy: -2.629 local terms energy: -302.820713 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -89.704 Dist. restrs. and SS energy: -205.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1180.507027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.507027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.525693 (E_RNA) where: Base-Base interactions energy: -673.318 where: short stacking energy: -274.664 Base-Backbone interact. energy: -1.610 local terms energy: -298.596870 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -89.262 Dist. restrs. and SS energy: -206.981 (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: 185 Temperature: 1.150000 Total energy: -1159.174601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.174601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.374601 (E_RNA) where: Base-Base interactions energy: -663.472 where: short stacking energy: -278.503 Base-Backbone interact. energy: 0.313 local terms energy: -287.215633 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -84.474 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1102.995150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.995150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.010845 (E_RNA) where: Base-Base interactions energy: -626.735 where: short stacking energy: -250.750 Base-Backbone interact. energy: -1.906 local terms energy: -267.369910 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: -206.984 (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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1038.007217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.007217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.207217 (E_RNA) where: Base-Base interactions energy: -580.053 where: short stacking energy: -230.858 Base-Backbone interact. energy: 0.697 local terms energy: -249.851634 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1041.621538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.621538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.179163 (E_RNA) where: Base-Base interactions energy: -567.352 where: short stacking energy: -237.186 Base-Backbone interact. energy: -0.588 local terms energy: -272.238740 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: -201.442 (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: 185 Temperature: 1.350000 Total energy: -1003.062403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.062403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.869224 (E_RNA) where: Base-Base interactions energy: -556.511 where: short stacking energy: -221.484 Base-Backbone interact. energy: 0.647 local terms energy: -242.004799 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: -205.193 (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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1300.748189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.748189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.948189 (E_RNA) where: Base-Base interactions energy: -756.493 where: short stacking energy: -307.757 Base-Backbone interact. energy: -1.872 local terms energy: -333.582623 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -99.443 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1242.606309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.606309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.635665 (E_RNA) where: Base-Base interactions energy: -692.283 where: short stacking energy: -295.899 Base-Backbone interact. energy: -0.277 local terms energy: -343.075691 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -64.598 flat angles C4'-P-C4' energy: -70.668 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -99.988 Dist. restrs. and SS energy: -206.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1202.644753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.644753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.844753 (E_RNA) where: Base-Base interactions energy: -685.076 where: short stacking energy: -293.158 Base-Backbone interact. energy: -1.051 local terms energy: -307.717190 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1160.611267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.611267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.306768 (E_RNA) where: Base-Base interactions energy: -655.255 where: short stacking energy: -269.562 Base-Backbone interact. energy: -1.221 local terms energy: -300.830686 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -80.852 Dist. restrs. and SS energy: -203.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1177.267510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.267510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.571053 (E_RNA) where: Base-Base interactions energy: -690.319 where: short stacking energy: -285.761 Base-Backbone interact. energy: 1.699 local terms energy: -288.950649 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -85.790 Dist. restrs. and SS energy: -199.696 (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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1142.045615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.045615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.245615 (E_RNA) where: Base-Base interactions energy: -649.671 where: short stacking energy: -258.769 Base-Backbone interact. energy: -0.703 local terms energy: -282.872321 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1116.116196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.116196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.847688 (E_RNA) where: Base-Base interactions energy: -623.051 where: short stacking energy: -246.875 Base-Backbone interact. energy: -1.492 local terms energy: -288.304651 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -71.461 Dist. restrs. and SS energy: -203.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1042.726850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.726850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.776537 (E_RNA) where: Base-Base interactions energy: -578.305 where: short stacking energy: -228.373 Base-Backbone interact. energy: 0.166 local terms energy: -257.637573 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: -206.950 (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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1059.714331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.714331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.914331 (E_RNA) where: Base-Base interactions energy: -583.461 where: short stacking energy: -236.786 Base-Backbone interact. energy: -0.498 local terms energy: -266.955860 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1004.791701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.791701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.991701 (E_RNA) where: Base-Base interactions energy: -568.008 where: short stacking energy: -208.838 Base-Backbone interact. energy: 0.171 local terms energy: -228.155265 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1302.207682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.207682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.861311 (E_RNA) where: Base-Base interactions energy: -761.073 where: short stacking energy: -306.744 Base-Backbone interact. energy: -0.340 local terms energy: -337.448107 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -58.938 tors. eta vs tors. theta energy: -92.778 Dist. restrs. and SS energy: -203.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1237.439087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.439087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.639087 (E_RNA) where: Base-Base interactions energy: -696.802 where: short stacking energy: -302.389 Base-Backbone interact. energy: -2.082 local terms energy: -329.755706 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -95.516 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1225.919324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.919324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.943061 (E_RNA) where: Base-Base interactions energy: -700.598 where: short stacking energy: -292.623 Base-Backbone interact. energy: 1.128 local terms energy: -319.472656 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -90.499 Dist. restrs. and SS energy: -206.976 (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: 187 Temperature: 1.050000 Total energy: -1211.749599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.749599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.419278 (E_RNA) where: Base-Base interactions energy: -684.225 where: short stacking energy: -289.701 Base-Backbone interact. energy: -1.264 local terms energy: -322.930483 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -46.771 tors. eta vs tors. theta energy: -91.056 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1156.485499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.485499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.350982 (E_RNA) where: Base-Base interactions energy: -666.324 where: short stacking energy: -259.187 Base-Backbone interact. energy: 0.581 local terms energy: -285.608099 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -78.080 Dist. restrs. and SS energy: -205.135 (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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1132.272452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.272452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.323642 (E_RNA) where: Base-Base interactions energy: -647.169 where: short stacking energy: -268.814 Base-Backbone interact. energy: -1.882 local terms energy: -276.273008 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -74.487 Dist. restrs. and SS energy: -206.949 (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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1113.881289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.881289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.374407 (E_RNA) where: Base-Base interactions energy: -631.904 where: short stacking energy: -256.938 Base-Backbone interact. energy: -0.789 local terms energy: -279.680920 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -73.353 Dist. restrs. and SS energy: -201.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1078.056749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.056749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.910238 (E_RNA) where: Base-Base interactions energy: -584.994 where: short stacking energy: -233.772 Base-Backbone interact. energy: -0.360 local terms energy: -287.556059 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: -205.147 (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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1054.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.756666 (E_RNA) where: Base-Base interactions energy: -578.670 where: short stacking energy: -234.899 Base-Backbone interact. energy: -0.469 local terms energy: -271.618090 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -70.853 Dist. restrs. and SS energy: -203.316 (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: 187 Temperature: 1.350000 Total energy: -1024.394338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.394338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.594338 (E_RNA) where: Base-Base interactions energy: -555.614 where: short stacking energy: -214.657 Base-Backbone interact. energy: 1.437 local terms energy: -261.417729 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1298.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.419640 (E_RNA) where: Base-Base interactions energy: -763.606 where: short stacking energy: -314.582 Base-Backbone interact. energy: -0.651 local terms energy: -327.161748 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -99.652 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1244.666998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.666998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.668129 (E_RNA) where: Base-Base interactions energy: -709.153 where: short stacking energy: -311.327 Base-Backbone interact. energy: -1.875 local terms energy: -326.639751 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1218.067128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.067128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.588799 (E_RNA) where: Base-Base interactions energy: -697.015 where: short stacking energy: -298.213 Base-Backbone interact. energy: -1.878 local terms energy: -317.695681 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -87.878 Dist. restrs. and SS energy: -201.478 (S_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: -1196.489455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.489455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.561524 (E_RNA) where: Base-Base interactions energy: -681.574 where: short stacking energy: -280.728 Base-Backbone interact. energy: -1.964 local terms energy: -306.023485 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -63.785 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -92.202 Dist. restrs. and SS energy: -206.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1159.569383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.569383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.418262 (E_RNA) where: Base-Base interactions energy: -652.656 where: short stacking energy: -265.210 Base-Backbone interact. energy: -1.726 local terms energy: -300.036631 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -84.230 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1119.843096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.843096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.667966 (E_RNA) where: Base-Base interactions energy: -640.575 where: short stacking energy: -257.194 Base-Backbone interact. energy: -0.408 local terms energy: -273.685251 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: -205.175 (S_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: 188 Temperature: 1.200000 Total energy: -1098.805442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.805442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.362601 (E_RNA) where: Base-Base interactions energy: -630.414 where: short stacking energy: -270.187 Base-Backbone interact. energy: 1.054 local terms energy: -268.002871 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: -201.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1097.661205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.661205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.522217 (E_RNA) where: Base-Base interactions energy: -639.952 where: short stacking energy: -278.170 Base-Backbone interact. energy: -0.433 local terms energy: -252.137260 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -72.640 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1032.516998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.516998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.789668 (E_RNA) where: Base-Base interactions energy: -559.447 where: short stacking energy: -225.915 Base-Backbone interact. energy: -2.272 local terms energy: -271.069945 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: -199.727 (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: 188 Temperature: 1.350000 Total energy: -1008.318788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.318788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.344967 (E_RNA) where: Base-Base interactions energy: -553.097 where: short stacking energy: -221.552 Base-Backbone interact. energy: -1.453 local terms energy: -246.794750 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: -206.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1304.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.426778 (E_RNA) where: Base-Base interactions energy: -757.922 where: short stacking energy: -324.605 Base-Backbone interact. energy: 2.996 local terms energy: -340.501048 where: bonds (distance) C4'-P energy: -62.256 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -70.548 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -101.216 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1228.439292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.439292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.112908 (E_RNA) where: Base-Base interactions energy: -702.266 where: short stacking energy: -280.270 Base-Backbone interact. energy: -0.825 local terms energy: -322.022354 where: bonds (distance) C4'-P energy: -59.446 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -74.855 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -85.841 Dist. restrs. and SS energy: -203.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1215.953158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.953158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.153158 (E_RNA) where: Base-Base interactions energy: -696.804 where: short stacking energy: -288.749 Base-Backbone interact. energy: -0.566 local terms energy: -309.783366 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -93.375 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1181.727078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.727078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.731978 (E_RNA) where: Base-Base interactions energy: -679.415 where: short stacking energy: -280.044 Base-Backbone interact. energy: -2.854 local terms energy: -292.462850 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -86.417 Dist. restrs. and SS energy: -206.995 (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: 189 Temperature: 1.100000 Total energy: -1157.456551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.456551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.339695 (E_RNA) where: Base-Base interactions energy: -658.906 where: short stacking energy: -254.340 Base-Backbone interact. energy: -2.536 local terms energy: -290.897903 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: -205.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1129.131911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.131911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.977836 (E_RNA) where: Base-Base interactions energy: -637.924 where: short stacking energy: -253.406 Base-Backbone interact. energy: -0.412 local terms energy: -285.642275 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1105.117817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.117817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.358471 (E_RNA) where: Base-Base interactions energy: -618.860 where: short stacking energy: -253.720 Base-Backbone interact. energy: -0.994 local terms energy: -285.504364 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: -199.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1070.987333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.987333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.187333 (E_RNA) where: Base-Base interactions energy: -613.257 where: short stacking energy: -241.933 Base-Backbone interact. energy: -0.553 local terms energy: -248.377195 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -67.914 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1040.902638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.902638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.795150 (E_RNA) where: Base-Base interactions energy: -576.525 where: short stacking energy: -232.745 Base-Backbone interact. energy: 3.073 local terms energy: -262.342674 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: -205.107 (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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1024.667152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.667152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.940143 (E_RNA) where: Base-Base interactions energy: -572.118 where: short stacking energy: -237.672 Base-Backbone interact. energy: -1.574 local terms energy: -251.248517 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: -199.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1308.758290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.758290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.958290 (E_RNA) where: Base-Base interactions energy: -755.218 where: short stacking energy: -323.351 Base-Backbone interact. energy: 0.009 local terms energy: -344.749179 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -71.882 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -99.254 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1249.204173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.204173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.235714 (E_RNA) where: Base-Base interactions energy: -730.550 where: short stacking energy: -292.380 Base-Backbone interact. energy: -3.336 local terms energy: -308.350049 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -74.699 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -87.588 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1225.168589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.168589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.368589 (E_RNA) where: Base-Base interactions energy: -697.967 where: short stacking energy: -282.408 Base-Backbone interact. energy: -1.140 local terms energy: -317.261892 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -91.234 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1198.659833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.659833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.859833 (E_RNA) where: Base-Base interactions energy: -675.699 where: short stacking energy: -281.504 Base-Backbone interact. energy: -2.990 local terms energy: -311.170724 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -67.716 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1165.176607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.176607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.227007 (E_RNA) where: Base-Base interactions energy: -661.718 where: short stacking energy: -271.345 Base-Backbone interact. energy: 1.080 local terms energy: -297.588803 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: -206.950 (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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1136.402692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.402692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.919474 (E_RNA) where: Base-Base interactions energy: -634.737 where: short stacking energy: -270.459 Base-Backbone interact. energy: -0.375 local terms energy: -299.807838 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -83.477 Dist. restrs. and SS energy: -201.483 (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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1096.003623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.003623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.009456 (E_RNA) where: Base-Base interactions energy: -613.956 where: short stacking energy: -257.374 Base-Backbone interact. energy: -0.554 local terms energy: -274.499846 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -77.092 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1104.077120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.077120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.890664 (E_RNA) where: Base-Base interactions energy: -625.301 where: short stacking energy: -254.513 Base-Backbone interact. energy: 2.810 local terms energy: -276.400320 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: -205.186 (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: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1016.578687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.578687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.778687 (E_RNA) where: Base-Base interactions energy: -570.491 where: short stacking energy: -226.567 Base-Backbone interact. energy: -0.705 local terms energy: -236.582877 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1019.004882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.004882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.846696 (E_RNA) where: Base-Base interactions energy: -554.641 where: short stacking energy: -208.180 Base-Backbone interact. energy: -0.183 local terms energy: -259.022686 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: -205.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1296.750397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.750397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.412483 (E_RNA) where: Base-Base interactions energy: -762.526 where: short stacking energy: -323.125 Base-Backbone interact. energy: 0.044 local terms energy: -330.930094 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -62.305 flat angles C4'-P-C4' energy: -71.092 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -97.655 Dist. restrs. and SS energy: -203.338 (S_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: -1258.710088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.710088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.779338 (E_RNA) where: Base-Base interactions energy: -737.004 where: short stacking energy: -275.081 Base-Backbone interact. energy: -1.799 local terms energy: -312.976334 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -87.646 Dist. restrs. and SS energy: -206.931 (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: 191 Temperature: 1.000000 Total energy: -1217.320850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.320850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.157824 (E_RNA) where: Base-Base interactions energy: -685.825 where: short stacking energy: -283.749 Base-Backbone interact. energy: -0.814 local terms energy: -325.518462 where: bonds (distance) C4'-P energy: -66.020 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: -205.163 (S_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: 191 Temperature: 1.050000 Total energy: -1200.428778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.428778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.246645 (E_RNA) where: Base-Base interactions energy: -692.894 where: short stacking energy: -295.396 Base-Backbone interact. energy: -2.693 local terms energy: -299.659707 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -84.615 Dist. restrs. and SS energy: -205.182 (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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1162.587493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.587493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.254193 (E_RNA) where: Base-Base interactions energy: -661.502 where: short stacking energy: -278.222 Base-Backbone interact. energy: -1.478 local terms energy: -296.274366 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -81.835 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1124.752284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.752284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.586748 (E_RNA) where: Base-Base interactions energy: -639.001 where: short stacking energy: -262.288 Base-Backbone interact. energy: -0.856 local terms energy: -279.730014 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -79.570 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1110.178378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.178378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.009733 (E_RNA) where: Base-Base interactions energy: -635.915 where: short stacking energy: -254.395 Base-Backbone interact. energy: -0.705 local terms energy: -268.389863 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -80.412 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1083.225349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.225349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.231757 (E_RNA) where: Base-Base interactions energy: -608.603 where: short stacking energy: -244.430 Base-Backbone interact. energy: -1.632 local terms energy: -265.996426 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1034.871417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.871417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.701780 (E_RNA) where: Base-Base interactions energy: -573.677 where: short stacking energy: -227.502 Base-Backbone interact. energy: -2.915 local terms energy: -253.109483 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: -205.170 (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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1020.969960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.969960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.353505 (E_RNA) where: Base-Base interactions energy: -594.050 where: short stacking energy: -220.175 Base-Backbone interact. energy: 0.511 local terms energy: -227.814363 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: -199.616 (S_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: 192 Temperature: 0.900000 Total energy: -1284.226649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.226649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.426649 (E_RNA) where: Base-Base interactions energy: -746.551 where: short stacking energy: -309.079 Base-Backbone interact. energy: -1.223 local terms energy: -327.652903 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -68.409 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -98.218 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1301.327901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.327901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.341247 (E_RNA) where: Base-Base interactions energy: -729.886 where: short stacking energy: -289.321 Base-Backbone interact. energy: -0.405 local terms energy: -364.050292 where: bonds (distance) C4'-P energy: -73.105 bonds (distance) P-C4' energy: -66.690 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -99.955 Dist. restrs. and SS energy: -206.987 (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: 192 Temperature: 1.000000 Total energy: -1218.622691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.622691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.635754 (E_RNA) where: Base-Base interactions energy: -713.267 where: short stacking energy: -290.208 Base-Backbone interact. energy: -0.523 local terms energy: -297.845587 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: -206.987 (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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1199.788359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.788359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.048696 (E_RNA) where: Base-Base interactions energy: -680.558 where: short stacking energy: -287.668 Base-Backbone interact. energy: -3.411 local terms energy: -318.079523 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -89.665 Dist. restrs. and SS energy: -197.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1173.378213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.378213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.578213 (E_RNA) where: Base-Base interactions energy: -673.836 where: short stacking energy: -273.505 Base-Backbone interact. energy: -0.643 local terms energy: -290.098777 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -66.971 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -86.026 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1133.213012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.213012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.229910 (E_RNA) where: Base-Base interactions energy: -634.669 where: short stacking energy: -254.773 Base-Backbone interact. energy: -1.424 local terms energy: -290.136894 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1104.092194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.092194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.899422 (E_RNA) where: Base-Base interactions energy: -623.261 where: short stacking energy: -242.984 Base-Backbone interact. energy: -0.330 local terms energy: -275.308158 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: -205.193 (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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1100.833857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.833857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.839333 (E_RNA) where: Base-Base interactions energy: -624.083 where: short stacking energy: -247.949 Base-Backbone interact. energy: 1.822 local terms energy: -271.578315 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -69.192 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1039.295583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.295583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.965408 (E_RNA) where: Base-Base interactions energy: -574.656 where: short stacking energy: -221.358 Base-Backbone interact. energy: -0.833 local terms energy: -260.476318 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1005.066171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.066171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.717481 (E_RNA) where: Base-Base interactions energy: -547.739 where: short stacking energy: -218.323 Base-Backbone interact. energy: -0.655 local terms energy: -253.323619 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: -203.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1285.093311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.093311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.148851 (E_RNA) where: Base-Base interactions energy: -743.294 where: short stacking energy: -312.490 Base-Backbone interact. energy: -0.784 local terms energy: -334.070552 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -98.793 Dist. restrs. and SS energy: -206.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1271.827576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.827576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.663674 (E_RNA) where: Base-Base interactions energy: -749.366 where: short stacking energy: -314.160 Base-Backbone interact. energy: -0.347 local terms energy: -316.950945 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -95.973 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1220.806115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.806115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.834524 (E_RNA) where: Base-Base interactions energy: -721.186 where: short stacking energy: -312.413 Base-Backbone interact. energy: -0.383 local terms energy: -292.265244 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -94.031 Dist. restrs. and SS energy: -206.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1205.472362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.472362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.333015 (E_RNA) where: Base-Base interactions energy: -698.208 where: short stacking energy: -288.810 Base-Backbone interact. energy: -0.273 local terms energy: -301.851952 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -84.903 Dist. restrs. and SS energy: -205.139 (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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1171.690671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.690671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.890671 (E_RNA) where: Base-Base interactions energy: -667.643 where: short stacking energy: -269.885 Base-Backbone interact. energy: -1.350 local terms energy: -293.898174 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -79.338 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1143.950417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.950417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.490688 (E_RNA) where: Base-Base interactions energy: -648.454 where: short stacking energy: -277.343 Base-Backbone interact. energy: -0.992 local terms energy: -293.045180 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -85.170 Dist. restrs. and SS energy: -201.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1102.225500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.225500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.425500 (E_RNA) where: Base-Base interactions energy: -640.462 where: short stacking energy: -247.845 Base-Backbone interact. energy: -0.853 local terms energy: -252.109992 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1102.088800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.088800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.594015 (E_RNA) where: Base-Base interactions energy: -633.378 where: short stacking energy: -254.827 Base-Backbone interact. energy: 1.322 local terms energy: -268.537672 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: -201.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1041.246475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.246475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.544356 (E_RNA) where: Base-Base interactions energy: -581.282 where: short stacking energy: -229.186 Base-Backbone interact. energy: 0.847 local terms energy: -261.108785 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -73.567 Dist. restrs. and SS energy: -199.702 (S_DIST_RNA) chem. 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: -1012.756692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.756692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.460353 (E_RNA) where: Base-Base interactions energy: -549.857 where: short stacking energy: -214.484 Base-Backbone interact. energy: -1.242 local terms energy: -258.361392 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: -203.296 (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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1271.817642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.817642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.639610 (E_RNA) where: Base-Base interactions energy: -740.796 where: short stacking energy: -299.028 Base-Backbone interact. energy: -1.239 local terms energy: -324.604800 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -88.800 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1292.046285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.046285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.050698 (E_RNA) where: Base-Base interactions energy: -751.027 where: short stacking energy: -315.299 Base-Backbone interact. energy: -2.237 local terms energy: -331.786530 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -99.363 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1224.221268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.221268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.743527 (E_RNA) where: Base-Base interactions energy: -711.843 where: short stacking energy: -300.531 Base-Backbone interact. energy: -2.755 local terms energy: -308.145526 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -90.773 Dist. restrs. and SS energy: -201.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1210.812555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.812555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.846866 (E_RNA) where: Base-Base interactions energy: -692.796 where: short stacking energy: -288.222 Base-Backbone interact. energy: -0.113 local terms energy: -310.937020 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: -206.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1169.611880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.611880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.811880 (E_RNA) where: Base-Base interactions energy: -671.673 where: short stacking energy: -270.874 Base-Backbone interact. energy: -0.905 local terms energy: -288.233844 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -64.204 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -80.848 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1125.009322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.009322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.636982 (E_RNA) where: Base-Base interactions energy: -625.626 where: short stacking energy: -259.933 Base-Backbone interact. energy: -0.865 local terms energy: -295.145556 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: -203.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1070.718317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.718317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.548317 (E_RNA) where: Base-Base interactions energy: -595.902 where: short stacking energy: -233.925 Base-Backbone interact. energy: -0.295 local terms energy: -269.351487 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: -205.170 (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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1072.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.547319 (E_RNA) where: Base-Base interactions energy: -596.720 where: short stacking energy: -237.854 Base-Backbone interact. energy: 0.105 local terms energy: -268.932341 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -75.869 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1048.188270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.188270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.037938 (E_RNA) where: Base-Base interactions energy: -594.402 where: short stacking energy: -242.740 Base-Backbone interact. energy: -0.528 local terms energy: -248.108380 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1035.846487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.846487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.883328 (E_RNA) where: Base-Base interactions energy: -581.141 where: short stacking energy: -236.889 Base-Backbone interact. energy: -0.213 local terms energy: -247.529333 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1277.636903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.636903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.836903 (E_RNA) where: Base-Base interactions energy: -733.205 where: short stacking energy: -291.054 Base-Backbone interact. energy: -2.200 local terms energy: -333.431432 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1280.975336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.975336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.175336 (E_RNA) where: Base-Base interactions energy: -752.811 where: short stacking energy: -303.558 Base-Backbone interact. energy: -1.029 local terms energy: -318.335161 where: bonds (distance) C4'-P energy: -65.807 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -74.209 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -89.886 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1214.780865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.780865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.617083 (E_RNA) where: Base-Base interactions energy: -703.052 where: short stacking energy: -299.831 Base-Backbone interact. energy: -2.086 local terms energy: -304.479168 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -89.695 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1211.762884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.762884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.257366 (E_RNA) where: Base-Base interactions energy: -700.149 where: short stacking energy: -278.334 Base-Backbone interact. energy: 0.307 local terms energy: -310.415090 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -89.279 Dist. restrs. and SS energy: -201.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1161.197291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.197291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.206695 (E_RNA) where: Base-Base interactions energy: -669.649 where: short stacking energy: -273.138 Base-Backbone interact. energy: 1.237 local terms energy: -285.794459 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -87.646 Dist. restrs. and SS energy: -206.991 (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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1122.034578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.034578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.234578 (E_RNA) where: Base-Base interactions energy: -637.842 where: short stacking energy: -259.707 Base-Backbone interact. energy: -0.716 local terms energy: -274.676343 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -75.199 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1078.411593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.411593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.298747 (E_RNA) where: Base-Base interactions energy: -604.074 where: short stacking energy: -259.309 Base-Backbone interact. energy: 0.844 local terms energy: -270.068157 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: -205.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1102.486001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.486001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.590164 (E_RNA) where: Base-Base interactions energy: -622.150 where: short stacking energy: -255.111 Base-Backbone interact. energy: -1.332 local terms energy: -272.108858 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: -206.896 (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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1023.011252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.011252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.676295 (E_RNA) where: Base-Base interactions energy: -568.452 where: short stacking energy: -226.676 Base-Backbone interact. energy: -1.138 local terms energy: -250.086614 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: -203.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1020.055548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.055548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.719435 (E_RNA) where: Base-Base interactions energy: -586.582 where: short stacking energy: -236.620 Base-Backbone interact. energy: 2.316 local terms energy: -232.453031 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1300.215073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.215073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.041524 (E_RNA) where: Base-Base interactions energy: -767.017 where: short stacking energy: -315.937 Base-Backbone interact. energy: 2.126 local terms energy: -330.150395 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -93.129 Dist. restrs. and SS energy: -205.174 (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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1242.280898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.280898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.159887 (E_RNA) where: Base-Base interactions energy: -722.711 where: short stacking energy: -300.335 Base-Backbone interact. energy: 0.510 local terms energy: -314.958771 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -91.992 Dist. restrs. and SS energy: -205.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1220.418784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.418784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.618784 (E_RNA) where: Base-Base interactions energy: -697.275 where: short stacking energy: -312.088 Base-Backbone interact. energy: -1.289 local terms energy: -313.054083 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -93.704 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1199.568300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.568300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.768300 (E_RNA) where: Base-Base interactions energy: -695.519 where: short stacking energy: -270.219 Base-Backbone interact. energy: 0.567 local terms energy: -295.815611 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -76.482 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1172.805491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.805491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.681565 (E_RNA) where: Base-Base interactions energy: -660.808 where: short stacking energy: -274.370 Base-Backbone interact. energy: -1.293 local terms energy: -305.580446 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -80.845 Dist. restrs. and SS energy: -205.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1106.972145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.972145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.172145 (E_RNA) where: Base-Base interactions energy: -626.108 where: short stacking energy: -249.809 Base-Backbone interact. energy: -0.489 local terms energy: -271.575546 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1099.124542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.124542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.994642 (E_RNA) where: Base-Base interactions energy: -621.489 where: short stacking energy: -254.047 Base-Backbone interact. energy: 1.055 local terms energy: -273.560791 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: -205.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1063.338946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.338946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.013843 (E_RNA) where: Base-Base interactions energy: -585.827 where: short stacking energy: -240.638 Base-Backbone interact. energy: 2.150 local terms energy: -276.337374 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: -203.325 (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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1011.928090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.928090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.937752 (E_RNA) where: Base-Base interactions energy: -558.734 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.283 local terms energy: -245.920504 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: -206.990 (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: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -986.861187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.861187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.689271 (E_RNA) where: Base-Base interactions energy: -561.507 where: short stacking energy: -225.544 Base-Backbone interact. energy: -0.719 local terms energy: -219.463518 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1303.606798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.606798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.806798 (E_RNA) where: Base-Base interactions energy: -763.768 where: short stacking energy: -313.871 Base-Backbone interact. energy: -0.410 local terms energy: -330.628040 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -71.779 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -97.899 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1286.776545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.776545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.604442 (E_RNA) where: Base-Base interactions energy: -755.467 where: short stacking energy: -307.254 Base-Backbone interact. energy: -1.686 local terms energy: -324.451645 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -69.266 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -95.850 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1221.777863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.777863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.977863 (E_RNA) where: Base-Base interactions energy: -679.180 where: short stacking energy: -275.227 Base-Backbone interact. energy: -1.910 local terms energy: -331.886974 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -63.976 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -52.720 tors. eta vs tors. theta energy: -89.457 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1168.740150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.740150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.940150 (E_RNA) where: Base-Base interactions energy: -662.366 where: short stacking energy: -267.882 Base-Backbone interact. energy: -0.756 local terms energy: -296.818233 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -78.049 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1205.350775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.350775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.184595 (E_RNA) where: Base-Base interactions energy: -681.614 where: short stacking energy: -279.347 Base-Backbone interact. energy: -0.352 local terms energy: -318.217816 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1135.189888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.189888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.198741 (E_RNA) where: Base-Base interactions energy: -626.799 where: short stacking energy: -258.939 Base-Backbone interact. energy: -1.559 local terms energy: -299.841361 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1075.091575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.091575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.434199 (E_RNA) where: Base-Base interactions energy: -609.950 where: short stacking energy: -235.262 Base-Backbone interact. energy: -0.905 local terms energy: -264.578880 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -73.422 Dist. restrs. and SS energy: -199.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1039.529924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.529924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.192143 (E_RNA) where: Base-Base interactions energy: -602.539 where: short stacking energy: -227.909 Base-Backbone interact. energy: -0.846 local terms energy: -232.807570 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: -203.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1032.041433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.041433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.714228 (E_RNA) where: Base-Base interactions energy: -553.981 where: short stacking energy: -230.195 Base-Backbone interact. energy: 0.103 local terms energy: -274.835463 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: -203.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1013.260451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.260451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.941875 (E_RNA) where: Base-Base interactions energy: -567.530 where: short stacking energy: -226.890 Base-Backbone interact. energy: 0.756 local terms energy: -243.168168 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: -203.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1317.133402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.133402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.144150 (E_RNA) where: Base-Base interactions energy: -762.675 where: short stacking energy: -322.859 Base-Backbone interact. energy: -0.820 local terms energy: -346.649626 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -101.127 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1247.133742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.133742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.976422 (E_RNA) where: Base-Base interactions energy: -715.851 where: short stacking energy: -299.693 Base-Backbone interact. energy: -1.109 local terms energy: -325.016673 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -67.581 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -85.617 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1214.638337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.638337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.471850 (E_RNA) where: Base-Base interactions energy: -703.442 where: short stacking energy: -291.416 Base-Backbone interact. energy: -0.984 local terms energy: -305.046026 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -81.184 Dist. restrs. and SS energy: -205.166 (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: 198 Temperature: 1.050000 Total energy: -1193.295252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.295252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.338473 (E_RNA) where: Base-Base interactions energy: -684.225 where: short stacking energy: -281.618 Base-Backbone interact. energy: -1.514 local terms energy: -300.599174 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -90.258 Dist. restrs. and SS energy: -206.957 (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: 198 Temperature: 1.100000 Total energy: -1176.493468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.493468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.129770 (E_RNA) where: Base-Base interactions energy: -676.084 where: short stacking energy: -282.729 Base-Backbone interact. energy: -2.040 local terms energy: -295.006491 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -83.371 Dist. restrs. and SS energy: -203.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1121.723639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.723639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.543568 (E_RNA) where: Base-Base interactions energy: -643.091 where: short stacking energy: -255.126 Base-Backbone interact. energy: -0.506 local terms energy: -272.946284 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: -205.180 (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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1073.640889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.640889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.277813 (E_RNA) where: Base-Base interactions energy: -596.886 where: short stacking energy: -239.538 Base-Backbone interact. energy: 0.031 local terms energy: -273.422795 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -66.503 Dist. restrs. and SS energy: -203.363 (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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1072.182200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.182200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.641825 (E_RNA) where: Base-Base interactions energy: -609.519 where: short stacking energy: -241.457 Base-Backbone interact. energy: 0.266 local terms energy: -261.388824 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -66.236 Dist. restrs. and SS energy: -201.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1019.640344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.640344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.322004 (E_RNA) where: Base-Base interactions energy: -555.703 where: short stacking energy: -222.644 Base-Backbone interact. energy: 0.808 local terms energy: -261.426773 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1037.818997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.818997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.358523 (E_RNA) where: Base-Base interactions energy: -591.066 where: short stacking energy: -237.173 Base-Backbone interact. energy: 1.134 local terms energy: -246.426542 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: -201.460 (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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1304.470696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.470696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.301165 (E_RNA) where: Base-Base interactions energy: -755.191 where: short stacking energy: -318.986 Base-Backbone interact. energy: -0.647 local terms energy: -343.463464 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -98.398 Dist. restrs. and SS energy: -205.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1252.024105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.024105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.224105 (E_RNA) where: Base-Base interactions energy: -726.629 where: short stacking energy: -311.005 Base-Backbone interact. energy: -2.281 local terms energy: -314.313593 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -93.512 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1193.766858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.766858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.673872 (E_RNA) where: Base-Base interactions energy: -661.849 where: short stacking energy: -289.874 Base-Backbone interact. energy: -1.336 local terms energy: -327.489302 where: bonds (distance) C4'-P energy: -64.600 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -89.374 Dist. restrs. and SS energy: -203.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1192.848777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.848777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.048777 (E_RNA) where: Base-Base interactions energy: -685.839 where: short stacking energy: -292.808 Base-Backbone interact. energy: -0.381 local terms energy: -297.828575 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -94.601 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1184.506432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.506432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.510832 (E_RNA) where: Base-Base interactions energy: -671.290 where: short stacking energy: -286.442 Base-Backbone interact. energy: -0.837 local terms energy: -305.383698 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -91.230 Dist. restrs. and SS energy: -206.996 (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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1125.069125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.069125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.796361 (E_RNA) where: Base-Base interactions energy: -651.685 where: short stacking energy: -271.637 Base-Backbone interact. energy: -0.238 local terms energy: -269.874013 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -79.315 Dist. restrs. and SS energy: -203.273 (S_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: 199 Temperature: 1.200000 Total energy: -1051.622657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.622657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.434656 (E_RNA) where: Base-Base interactions energy: -582.438 where: short stacking energy: -235.862 Base-Backbone interact. energy: -0.674 local terms energy: -263.323052 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: -205.188 (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: 199 Temperature: 1.250000 Total energy: -1048.472179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.472179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.234971 (E_RNA) where: Base-Base interactions energy: -591.512 where: short stacking energy: -233.257 Base-Backbone interact. energy: 0.608 local terms energy: -254.330593 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -65.246 Dist. restrs. and SS energy: -203.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1030.245426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.245426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.072841 (E_RNA) where: Base-Base interactions energy: -593.834 where: short stacking energy: -231.216 Base-Backbone interact. energy: 1.008 local terms energy: -232.246971 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1016.994069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.994069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.194069 (E_RNA) where: Base-Base interactions energy: -560.491 where: short stacking energy: -219.601 Base-Backbone interact. energy: -0.497 local terms energy: -247.206044 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1305.712838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.712838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.721375 (E_RNA) where: Base-Base interactions energy: -761.708 where: short stacking energy: -309.001 Base-Backbone interact. energy: -1.765 local terms energy: -335.248089 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -48.174 tors. eta vs tors. theta energy: -95.186 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1247.776431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.776431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.397631 (E_RNA) where: Base-Base interactions energy: -722.461 where: short stacking energy: -319.051 Base-Backbone interact. energy: -1.868 local terms energy: -320.068438 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -98.668 Dist. restrs. and SS energy: -203.379 (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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1229.196103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.196103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.396103 (E_RNA) where: Base-Base interactions energy: -694.490 where: short stacking energy: -298.446 Base-Backbone interact. energy: -1.242 local terms energy: -324.664315 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -72.780 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -97.258 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1164.690362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.690362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.731134 (E_RNA) where: Base-Base interactions energy: -663.795 where: short stacking energy: -275.094 Base-Backbone interact. energy: -1.139 local terms energy: -292.796556 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -79.176 Dist. restrs. and SS energy: -206.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1180.358004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.358004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.675776 (E_RNA) where: Base-Base interactions energy: -664.105 where: short stacking energy: -276.045 Base-Backbone interact. energy: -1.338 local terms energy: -315.232380 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -88.793 Dist. restrs. and SS energy: -199.682 (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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1125.348621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.348621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.582188 (E_RNA) where: Base-Base interactions energy: -649.628 where: short stacking energy: -268.063 Base-Backbone interact. energy: -0.998 local terms energy: -276.956053 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -81.257 Dist. restrs. and SS energy: -197.766 (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: 200 Temperature: 1.200000 Total energy: -1089.095933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.095933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.615388 (E_RNA) where: Base-Base interactions energy: -638.374 where: short stacking energy: -275.010 Base-Backbone interact. energy: -0.830 local terms energy: -248.411795 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: -201.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1039.473056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.473056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.364961 (E_RNA) where: Base-Base interactions energy: -597.817 where: short stacking energy: -232.606 Base-Backbone interact. energy: -0.337 local terms energy: -247.210664 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: -194.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1022.079494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.079494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.082844 (E_RNA) where: Base-Base interactions energy: -552.538 where: short stacking energy: -213.834 Base-Backbone interact. energy: -0.965 local terms energy: -261.579857 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: -206.997 (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: 200 Temperature: 1.350000 Total energy: -1005.638141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.638141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.649401 (E_RNA) where: Base-Base interactions energy: -553.634 where: short stacking energy: -183.879 Base-Backbone interact. energy: -1.085 local terms energy: -243.930156 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1294.312509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.312509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.512509 (E_RNA) where: Base-Base interactions energy: -746.109 where: short stacking energy: -308.626 Base-Backbone interact. energy: -1.728 local terms energy: -337.675271 where: bonds (distance) C4'-P energy: -63.929 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -67.182 flat angles P-C4'-P energy: -54.686 tors. eta vs tors. theta energy: -92.316 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1251.349945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.349945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.198667 (E_RNA) where: Base-Base interactions energy: -732.581 where: short stacking energy: -288.025 Base-Backbone interact. energy: -1.304 local terms energy: -312.314089 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -67.874 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -89.160 Dist. restrs. and SS energy: -205.151 (S_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: 201 Temperature: 1.000000 Total energy: -1224.048030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.048030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.867832 (E_RNA) where: Base-Base interactions energy: -695.804 where: short stacking energy: -296.879 Base-Backbone interact. energy: -1.094 local terms energy: -321.969142 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -66.495 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -96.821 Dist. restrs. and SS energy: -205.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1174.703096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.703096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.730111 (E_RNA) where: Base-Base interactions energy: -657.720 where: short stacking energy: -275.802 Base-Backbone interact. energy: -0.015 local terms energy: -309.996015 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -83.124 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1150.002209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.002209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.202209 (E_RNA) where: Base-Base interactions energy: -657.790 where: short stacking energy: -260.493 Base-Backbone interact. energy: 0.510 local terms energy: -283.923090 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -81.851 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1108.630604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.630604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.300857 (E_RNA) where: Base-Base interactions energy: -610.155 where: short stacking energy: -245.122 Base-Backbone interact. energy: 2.647 local terms energy: -297.792866 where: bonds (distance) C4'-P energy: -59.861 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1085.184060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.184060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.699569 (E_RNA) where: Base-Base interactions energy: -607.634 where: short stacking energy: -248.676 Base-Backbone interact. energy: -0.495 local terms energy: -275.570391 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -72.080 Dist. restrs. and SS energy: -201.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1070.232932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.232932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.066945 (E_RNA) where: Base-Base interactions energy: -591.581 where: short stacking energy: -230.047 Base-Backbone interact. energy: -0.343 local terms energy: -273.143222 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1034.597394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.597394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.267064 (E_RNA) where: Base-Base interactions energy: -569.314 where: short stacking energy: -230.185 Base-Backbone interact. energy: -0.804 local terms energy: -261.149790 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -999.824360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.824360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.493073 (E_RNA) where: Base-Base interactions energy: -563.653 where: short stacking energy: -229.162 Base-Backbone interact. energy: 2.302 local terms energy: -235.142006 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: -203.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1309.290272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.290272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.490272 (E_RNA) where: Base-Base interactions energy: -760.459 where: short stacking energy: -316.917 Base-Backbone interact. energy: -0.870 local terms energy: -339.160805 where: bonds (distance) C4'-P energy: -69.438 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -67.397 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -95.188 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1253.699773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.699773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.721591 (E_RNA) where: Base-Base interactions energy: -713.198 where: short stacking energy: -304.467 Base-Backbone interact. energy: -1.009 local terms energy: -332.514602 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -67.357 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -95.736 Dist. restrs. and SS energy: -206.978 (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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1199.897195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.897195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.942138 (E_RNA) where: Base-Base interactions energy: -683.356 where: short stacking energy: -293.222 Base-Backbone interact. energy: -1.009 local terms energy: -308.576682 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -63.912 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -81.060 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1200.469687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.469687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.669687 (E_RNA) where: Base-Base interactions energy: -669.171 where: short stacking energy: -273.076 Base-Backbone interact. energy: -1.479 local terms energy: -321.018979 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -91.406 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1162.982247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.982247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.464073 (E_RNA) where: Base-Base interactions energy: -669.127 where: short stacking energy: -283.020 Base-Backbone interact. energy: 0.907 local terms energy: -293.243888 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: -201.518 (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: 202 Temperature: 1.150000 Total energy: -1128.941609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.941609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.203452 (E_RNA) where: Base-Base interactions energy: -651.034 where: short stacking energy: -262.706 Base-Backbone interact. energy: -0.794 local terms energy: -277.375055 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -82.681 Dist. restrs. and SS energy: -199.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1088.150922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.150922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.711061 (E_RNA) where: Base-Base interactions energy: -612.302 where: short stacking energy: -249.692 Base-Backbone interact. energy: -0.448 local terms energy: -273.961319 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -77.800 Dist. restrs. and SS energy: -201.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1054.440957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.440957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.069013 (E_RNA) where: Base-Base interactions energy: -583.840 where: short stacking energy: -230.263 Base-Backbone interact. energy: 0.959 local terms energy: -268.187675 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: -203.372 (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: 202 Temperature: 1.300000 Total energy: -1008.499281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.499281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.122371 (E_RNA) where: Base-Base interactions energy: -560.679 where: short stacking energy: -230.839 Base-Backbone interact. energy: -0.735 local terms energy: -243.708308 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: -203.377 (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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -991.854961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.854961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.178290 (E_RNA) where: Base-Base interactions energy: -546.888 where: short stacking energy: -232.174 Base-Backbone interact. energy: -0.984 local terms energy: -244.306207 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: -199.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1306.919035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.919035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.119035 (E_RNA) where: Base-Base interactions energy: -770.030 where: short stacking energy: -314.396 Base-Backbone interact. energy: -2.042 local terms energy: -326.047314 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -96.624 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1261.207936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.207936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.157894 (E_RNA) where: Base-Base interactions energy: -738.646 where: short stacking energy: -330.992 Base-Backbone interact. energy: -0.663 local terms energy: -318.848732 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -100.332 Dist. restrs. and SS energy: -203.050 (S_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: 203 Temperature: 1.000000 Total energy: -1209.767876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.767876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.967876 (E_RNA) where: Base-Base interactions energy: -694.076 where: short stacking energy: -290.198 Base-Backbone interact. energy: -2.345 local terms energy: -304.546973 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -67.990 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -86.914 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1188.255616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.255616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.257180 (E_RNA) where: Base-Base interactions energy: -678.486 where: short stacking energy: -284.083 Base-Backbone interact. energy: -0.183 local terms energy: -302.588719 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -90.144 Dist. restrs. and SS energy: -206.998 (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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1179.251771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.251771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.924223 (E_RNA) where: Base-Base interactions energy: -660.514 where: short stacking energy: -264.808 Base-Backbone interact. energy: -0.780 local terms energy: -314.630701 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -72.741 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -84.593 Dist. restrs. and SS energy: -203.328 (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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1142.860962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.860962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.701673 (E_RNA) where: Base-Base interactions energy: -635.541 where: short stacking energy: -262.766 Base-Backbone interact. energy: -0.944 local terms energy: -301.217017 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -80.987 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1093.315449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.315449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.316870 (E_RNA) where: Base-Base interactions energy: -616.761 where: short stacking energy: -237.825 Base-Backbone interact. energy: -0.861 local terms energy: -268.695116 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -73.522 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1056.969491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.969491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.787264 (E_RNA) where: Base-Base interactions energy: -587.025 where: short stacking energy: -244.108 Base-Backbone interact. energy: -0.684 local terms energy: -264.078573 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -60.963 Dist. restrs. and SS energy: -205.182 (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: 203 Temperature: 1.300000 Total energy: -1028.092858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.092858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.119256 (E_RNA) where: Base-Base interactions energy: -556.033 where: short stacking energy: -213.649 Base-Backbone interact. energy: -0.064 local terms energy: -265.022178 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: -206.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1007.584018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.584018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.239997 (E_RNA) where: Base-Base interactions energy: -566.513 where: short stacking energy: -218.127 Base-Backbone interact. energy: 1.879 local terms energy: -239.606432 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: -203.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1249.950871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.950871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.150871 (E_RNA) where: Base-Base interactions energy: -717.345 where: short stacking energy: -300.694 Base-Backbone interact. energy: -0.937 local terms energy: -322.868671 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -98.674 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1290.284047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.284047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.286814 (E_RNA) where: Base-Base interactions energy: -755.839 where: short stacking energy: -316.871 Base-Backbone interact. energy: -0.985 local terms energy: -326.462592 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -94.601 Dist. restrs. and SS energy: -206.997 (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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1228.582385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.582385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.590996 (E_RNA) where: Base-Base interactions energy: -708.158 where: short stacking energy: -305.509 Base-Backbone interact. energy: -0.422 local terms energy: -313.011522 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -89.721 Dist. restrs. and SS energy: -206.991 (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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1229.810047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.810047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.651572 (E_RNA) where: Base-Base interactions energy: -690.891 where: short stacking energy: -290.836 Base-Backbone interact. energy: -1.609 local terms energy: -332.151189 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -73.101 flat angles P-C4'-P energy: -54.424 tors. eta vs tors. theta energy: -93.201 Dist. restrs. and SS energy: -205.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1172.649371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.649371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.698852 (E_RNA) where: Base-Base interactions energy: -669.258 where: short stacking energy: -281.245 Base-Backbone interact. energy: -1.198 local terms energy: -295.242442 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -91.977 Dist. restrs. and SS energy: -206.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1118.623733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.623733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.823733 (E_RNA) where: Base-Base interactions energy: -633.803 where: short stacking energy: -266.863 Base-Backbone interact. energy: -1.987 local terms energy: -274.033927 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1070.949137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.949137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.417579 (E_RNA) where: Base-Base interactions energy: -592.567 where: short stacking energy: -240.175 Base-Backbone interact. energy: -2.561 local terms energy: -274.289481 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: -201.532 (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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1073.657582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.657582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.333394 (E_RNA) where: Base-Base interactions energy: -619.914 where: short stacking energy: -250.916 Base-Backbone interact. energy: 0.828 local terms energy: -251.246913 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: -203.324 (S_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: 204 Temperature: 1.300000 Total energy: -1039.457879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.457879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.638363 (E_RNA) where: Base-Base interactions energy: -572.689 where: short stacking energy: -233.035 Base-Backbone interact. energy: -2.544 local terms energy: -266.406114 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: -197.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1024.482065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.482065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.109503 (E_RNA) where: Base-Base interactions energy: -575.569 where: short stacking energy: -221.452 Base-Backbone interact. energy: -1.271 local terms energy: -244.270427 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: -203.373 (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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1273.816489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.816489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.854988 (E_RNA) where: Base-Base interactions energy: -732.861 where: short stacking energy: -298.123 Base-Backbone interact. energy: -2.135 local terms energy: -331.859154 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -69.081 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1299.188969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.188969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.190937 (E_RNA) where: Base-Base interactions energy: -770.804 where: short stacking energy: -314.656 Base-Backbone interact. energy: -1.617 local terms energy: -319.769663 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -67.793 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -103.464 Dist. restrs. and SS energy: -206.998 (S_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: 205 Temperature: 1.000000 Total energy: -1220.378833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.378833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.578833 (E_RNA) where: Base-Base interactions energy: -696.522 where: short stacking energy: -284.985 Base-Backbone interact. energy: 0.003 local terms energy: -315.060040 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -88.195 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1183.715656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.715656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.727488 (E_RNA) where: Base-Base interactions energy: -697.708 where: short stacking energy: -280.611 Base-Backbone interact. energy: 0.348 local terms energy: -279.367734 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -67.675 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1181.539855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.539855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.553125 (E_RNA) where: Base-Base interactions energy: -675.564 where: short stacking energy: -282.081 Base-Backbone interact. energy: -1.827 local terms energy: -297.162230 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -83.024 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1123.770357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.770357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.223827 (E_RNA) where: Base-Base interactions energy: -648.150 where: short stacking energy: -267.831 Base-Backbone interact. energy: -0.121 local terms energy: -273.952583 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: -201.547 (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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1048.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.837081 (E_RNA) where: Base-Base interactions energy: -580.912 where: short stacking energy: -234.474 Base-Backbone interact. energy: -0.896 local terms energy: -263.028860 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: -203.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1065.167569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.167569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.957168 (E_RNA) where: Base-Base interactions energy: -598.611 where: short stacking energy: -241.389 Base-Backbone interact. energy: -0.202 local terms energy: -263.144918 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -44.592 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: -203.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1032.372012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.372012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.182084 (E_RNA) where: Base-Base interactions energy: -586.391 where: short stacking energy: -253.416 Base-Backbone interact. energy: -2.390 local terms energy: -238.401654 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1037.749884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.749884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.376170 (E_RNA) where: Base-Base interactions energy: -579.582 where: short stacking energy: -232.292 Base-Backbone interact. energy: -2.178 local terms energy: -252.616294 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: -203.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1301.256913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.256913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.890472 (E_RNA) where: Base-Base interactions energy: -758.442 where: short stacking energy: -307.417 Base-Backbone interact. energy: -0.808 local terms energy: -338.640275 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -48.730 tors. eta vs tors. theta energy: -98.097 Dist. restrs. and SS energy: -203.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1274.822368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.822368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.822856 (E_RNA) where: Base-Base interactions energy: -748.710 where: short stacking energy: -316.596 Base-Backbone interact. energy: -0.489 local terms energy: -318.623601 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -69.459 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -99.018 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1233.271405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.271405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.471405 (E_RNA) where: Base-Base interactions energy: -725.759 where: short stacking energy: -283.733 Base-Backbone interact. energy: -0.050 local terms energy: -298.661930 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1182.684325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.684325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.513819 (E_RNA) where: Base-Base interactions energy: -670.227 where: short stacking energy: -286.302 Base-Backbone interact. energy: -1.654 local terms energy: -305.633054 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -83.742 Dist. restrs. and SS energy: -205.171 (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: 206 Temperature: 1.100000 Total energy: -1165.310385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.310385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.813063 (E_RNA) where: Base-Base interactions energy: -672.787 where: short stacking energy: -289.372 Base-Backbone interact. energy: 2.452 local terms energy: -293.477867 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -86.610 Dist. restrs. and SS energy: -201.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1151.616674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.616674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.642305 (E_RNA) where: Base-Base interactions energy: -651.997 where: short stacking energy: -271.834 Base-Backbone interact. energy: -0.418 local terms energy: -292.227117 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -83.743 Dist. restrs. and SS energy: -206.974 (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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1075.344835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.344835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.205656 (E_RNA) where: Base-Base interactions energy: -608.157 where: short stacking energy: -247.402 Base-Backbone interact. energy: -2.002 local terms energy: -260.046521 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -75.386 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1059.217455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.217455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.034240 (E_RNA) where: Base-Base interactions energy: -579.900 where: short stacking energy: -234.437 Base-Backbone interact. energy: -0.880 local terms energy: -273.253901 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1022.809704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.809704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.657412 (E_RNA) where: Base-Base interactions energy: -584.133 where: short stacking energy: -234.218 Base-Backbone interact. energy: -1.974 local terms energy: -231.550494 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: -205.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1017.749303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.749303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.293952 (E_RNA) where: Base-Base interactions energy: -572.139 where: short stacking energy: -235.061 Base-Backbone interact. energy: 0.002 local terms energy: -246.157228 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: -199.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1297.201163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.241454 (E_RNA) where: Base-Base interactions energy: -763.940 where: short stacking energy: -304.745 Base-Backbone interact. energy: -0.510 local terms energy: -325.791633 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -96.240 Dist. restrs. and SS energy: -206.960 (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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1282.492826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.492826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.510618 (E_RNA) where: Base-Base interactions energy: -757.274 where: short stacking energy: -322.104 Base-Backbone interact. energy: -1.562 local terms energy: -316.675157 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -102.754 Dist. restrs. and SS energy: -206.982 (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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1229.173955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.173955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.207346 (E_RNA) where: Base-Base interactions energy: -703.623 where: short stacking energy: -290.703 Base-Backbone interact. energy: -0.980 local terms energy: -317.603761 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -89.677 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1187.085153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.085153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.738722 (E_RNA) where: Base-Base interactions energy: -675.759 where: short stacking energy: -284.609 Base-Backbone interact. energy: -1.241 local terms energy: -306.738906 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -66.980 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -82.942 Dist. restrs. and SS energy: -203.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1181.690614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.690614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.983547 (E_RNA) where: Base-Base interactions energy: -698.278 where: short stacking energy: -281.401 Base-Backbone interact. energy: 2.175 local terms energy: -285.880786 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: -199.707 (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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1118.168976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.168976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.368976 (E_RNA) where: Base-Base interactions energy: -633.502 where: short stacking energy: -264.497 Base-Backbone interact. energy: -0.665 local terms energy: -275.201713 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1063.494858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.494858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.694858 (E_RNA) where: Base-Base interactions energy: -585.385 where: short stacking energy: -228.262 Base-Backbone interact. energy: 1.065 local terms energy: -270.375687 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1046.580591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.580591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.051486 (E_RNA) where: Base-Base interactions energy: -589.227 where: short stacking energy: -240.130 Base-Backbone interact. energy: -0.804 local terms energy: -255.020318 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: -201.529 (S_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: 207 Temperature: 1.300000 Total energy: -1030.499198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.499198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.204398 (E_RNA) where: Base-Base interactions energy: -582.811 where: short stacking energy: -229.788 Base-Backbone interact. energy: -0.766 local terms energy: -243.627326 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: -203.295 (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: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1017.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.877361 (E_RNA) where: Base-Base interactions energy: -574.756 where: short stacking energy: -234.229 Base-Backbone interact. energy: -1.405 local terms energy: -241.716757 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: -199.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1307.874786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.874786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.074786 (E_RNA) where: Base-Base interactions energy: -778.868 where: short stacking energy: -331.347 Base-Backbone interact. energy: -1.207 local terms energy: -318.999581 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -70.519 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -100.318 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1269.211899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.211899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.234960 (E_RNA) where: Base-Base interactions energy: -743.623 where: short stacking energy: -309.584 Base-Backbone interact. energy: 1.474 local terms energy: -320.085657 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -91.719 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1190.456366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.456366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.342626 (E_RNA) where: Base-Base interactions energy: -689.948 where: short stacking energy: -272.705 Base-Backbone interact. energy: -1.570 local terms energy: -293.824643 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -67.954 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: -205.114 (S_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: 208 Temperature: 1.050000 Total energy: -1191.782739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.782739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.796152 (E_RNA) where: Base-Base interactions energy: -675.518 where: short stacking energy: -266.796 Base-Backbone interact. energy: 0.220 local terms energy: -309.498435 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -66.844 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -85.852 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1185.355614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.355614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.172580 (E_RNA) where: Base-Base interactions energy: -680.926 where: short stacking energy: -291.894 Base-Backbone interact. energy: 0.924 local terms energy: -300.170964 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -89.294 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1111.441229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.441229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.441864 (E_RNA) where: Base-Base interactions energy: -628.302 where: short stacking energy: -259.933 Base-Backbone interact. energy: -0.200 local terms energy: -275.940024 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1086.902998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.902998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.102998 (E_RNA) where: Base-Base interactions energy: -621.412 where: short stacking energy: -246.588 Base-Backbone interact. energy: 0.888 local terms energy: -257.578793 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -70.294 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1047.763430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.763430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.307950 (E_RNA) where: Base-Base interactions energy: -589.933 where: short stacking energy: -242.764 Base-Backbone interact. energy: -0.716 local terms energy: -255.659125 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: -201.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1034.352199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.352199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.401367 (E_RNA) where: Base-Base interactions energy: -591.698 where: short stacking energy: -239.639 Base-Backbone interact. energy: -0.391 local terms energy: -246.312342 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: -195.951 (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: 208 Temperature: 1.350000 Total energy: -1008.661899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.661899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.133209 (E_RNA) where: Base-Base interactions energy: -569.412 where: short stacking energy: -223.962 Base-Backbone interact. energy: -0.315 local terms energy: -237.406384 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -201.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1288.816268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.816268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.857295 (E_RNA) where: Base-Base interactions energy: -737.015 where: short stacking energy: -315.287 Base-Backbone interact. energy: -1.578 local terms energy: -343.264375 where: bonds (distance) C4'-P energy: -61.117 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -94.410 Dist. restrs. and SS energy: -206.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1278.318641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.318641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.156993 (E_RNA) where: Base-Base interactions energy: -747.268 where: short stacking energy: -310.152 Base-Backbone interact. energy: -1.656 local terms energy: -324.233188 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -69.989 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -98.735 Dist. restrs. and SS energy: -205.162 (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: 209 Temperature: 1.000000 Total energy: -1205.012976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.012976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.212976 (E_RNA) where: Base-Base interactions energy: -691.097 where: short stacking energy: -272.752 Base-Backbone interact. energy: -0.581 local terms energy: -304.534968 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -82.190 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1195.089230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.089230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.090075 (E_RNA) where: Base-Base interactions energy: -680.155 where: short stacking energy: -285.908 Base-Backbone interact. energy: -1.704 local terms energy: -306.231085 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -92.565 Dist. restrs. and SS energy: -206.999 (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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1148.165711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.165711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.365711 (E_RNA) where: Base-Base interactions energy: -647.050 where: short stacking energy: -261.813 Base-Backbone interact. energy: -0.445 local terms energy: -291.871239 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -64.277 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1111.060174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.060174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.260174 (E_RNA) where: Base-Base interactions energy: -633.361 where: short stacking energy: -236.912 Base-Backbone interact. energy: -0.424 local terms energy: -268.475772 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -66.311 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1074.971733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.971733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.633984 (E_RNA) where: Base-Base interactions energy: -592.664 where: short stacking energy: -238.119 Base-Backbone interact. energy: -1.500 local terms energy: -277.470485 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: -203.338 (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: 209 Temperature: 1.250000 Total energy: -1021.634226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.634226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.467940 (E_RNA) where: Base-Base interactions energy: -566.138 where: short stacking energy: -229.254 Base-Backbone interact. energy: -1.313 local terms energy: -249.017030 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -70.207 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1035.532499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.532499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.376462 (E_RNA) where: Base-Base interactions energy: -573.378 where: short stacking energy: -219.606 Base-Backbone interact. energy: -1.524 local terms energy: -255.475160 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: -205.156 (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: 209 Temperature: 1.350000 Total energy: -1030.749271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.749271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.785991 (E_RNA) where: Base-Base interactions energy: -570.493 where: short stacking energy: -225.851 Base-Backbone interact. energy: -0.064 local terms energy: -253.228730 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: -206.963 (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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1309.102423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.102423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.302423 (E_RNA) where: Base-Base interactions energy: -759.256 where: short stacking energy: -324.505 Base-Backbone interact. energy: -1.389 local terms energy: -339.657599 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -99.538 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1283.040629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.040629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.112732 (E_RNA) where: Base-Base interactions energy: -746.384 where: short stacking energy: -312.959 Base-Backbone interact. energy: -0.185 local terms energy: -329.543332 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -97.195 Dist. restrs. and SS energy: -206.928 (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: 210 Temperature: 1.000000 Total energy: -1223.579208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.579208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.779208 (E_RNA) where: Base-Base interactions energy: -692.574 where: short stacking energy: -288.410 Base-Backbone interact. energy: -2.804 local terms energy: -319.401187 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -90.111 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1177.678299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.678299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.878299 (E_RNA) where: Base-Base interactions energy: -671.294 where: short stacking energy: -268.373 Base-Backbone interact. energy: -0.519 local terms energy: -297.065920 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -78.358 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1141.017175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.017175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.268437 (E_RNA) where: Base-Base interactions energy: -660.819 where: short stacking energy: -277.186 Base-Backbone interact. energy: -0.629 local terms energy: -281.820552 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -74.400 Dist. restrs. and SS energy: -197.749 (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: 210 Temperature: 1.150000 Total energy: -1166.916784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.916784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.932581 (E_RNA) where: Base-Base interactions energy: -659.952 where: short stacking energy: -278.669 Base-Backbone interact. energy: -0.728 local terms energy: -299.252688 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -87.941 Dist. restrs. and SS energy: -206.984 (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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1059.512996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.512996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.530284 (E_RNA) where: Base-Base interactions energy: -580.145 where: short stacking energy: -224.195 Base-Backbone interact. energy: -1.226 local terms energy: -271.159243 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1052.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.539759 (E_RNA) where: Base-Base interactions energy: -581.452 where: short stacking energy: -234.497 Base-Backbone interact. energy: -1.112 local terms energy: -260.976126 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1031.301146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.168862 (E_RNA) where: Base-Base interactions energy: -566.118 where: short stacking energy: -231.642 Base-Backbone interact. energy: -1.297 local terms energy: -258.754013 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: -205.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1045.303323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.303323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.019724 (E_RNA) where: Base-Base interactions energy: -582.498 where: short stacking energy: -220.876 Base-Backbone interact. energy: -2.757 local terms energy: -256.764269 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: -203.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1313.982784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.982784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.001665 (E_RNA) where: Base-Base interactions energy: -782.151 where: short stacking energy: -330.563 Base-Backbone interact. energy: -2.950 local terms energy: -321.900436 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -54.643 tors. eta vs tors. theta energy: -94.266 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1267.201378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.201378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.208294 (E_RNA) where: Base-Base interactions energy: -729.145 where: short stacking energy: -294.934 Base-Backbone interact. energy: -2.432 local terms energy: -328.630590 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -67.544 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -93.132 Dist. restrs. and SS energy: -206.993 (S_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: 211 Temperature: 1.000000 Total energy: -1239.371500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.371500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.206720 (E_RNA) where: Base-Base interactions energy: -706.384 where: short stacking energy: -310.387 Base-Backbone interact. energy: -0.406 local terms energy: -327.416265 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -95.418 Dist. restrs. and SS energy: -205.165 (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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1181.205444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.205444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.259766 (E_RNA) where: Base-Base interactions energy: -659.790 where: short stacking energy: -267.852 Base-Backbone interact. energy: -0.349 local terms energy: -314.120289 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: -206.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1142.028093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.028093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.055463 (E_RNA) where: Base-Base interactions energy: -655.445 where: short stacking energy: -275.421 Base-Backbone interact. energy: -0.911 local terms energy: -278.700220 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -78.592 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1162.978669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.978669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.839443 (E_RNA) where: Base-Base interactions energy: -649.630 where: short stacking energy: -275.094 Base-Backbone interact. energy: -1.493 local terms energy: -306.716675 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -85.196 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1069.828684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.828684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.985003 (E_RNA) where: Base-Base interactions energy: -602.634 where: short stacking energy: -253.228 Base-Backbone interact. energy: -0.481 local terms energy: -268.870130 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: -197.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1053.207959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.207959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.862883 (E_RNA) where: Base-Base interactions energy: -575.413 where: short stacking energy: -220.629 Base-Backbone interact. energy: -0.199 local terms energy: -274.250464 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: -203.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1043.566248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.566248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.415480 (E_RNA) where: Base-Base interactions energy: -581.137 where: short stacking energy: -238.684 Base-Backbone interact. energy: 0.500 local terms energy: -257.777521 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -67.087 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1018.893504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.893504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.855415 (E_RNA) where: Base-Base interactions energy: -582.654 where: short stacking energy: -233.997 Base-Backbone interact. energy: -1.451 local terms energy: -238.750149 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: -196.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1311.817506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.817506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.818191 (E_RNA) where: Base-Base interactions energy: -769.786 where: short stacking energy: -334.201 Base-Backbone interact. energy: -0.477 local terms energy: -334.554600 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -101.313 Dist. restrs. and SS energy: -206.999 (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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1250.393241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.393241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.408769 (E_RNA) where: Base-Base interactions energy: -724.689 where: short stacking energy: -298.781 Base-Backbone interact. energy: -1.913 local terms energy: -316.807058 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -75.052 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -86.629 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1221.040736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.040736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.240736 (E_RNA) where: Base-Base interactions energy: -699.962 where: short stacking energy: -300.698 Base-Backbone interact. energy: 1.248 local terms energy: -313.527390 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -92.480 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1175.194213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.194213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.217682 (E_RNA) where: Base-Base interactions energy: -675.825 where: short stacking energy: -284.950 Base-Backbone interact. energy: -0.121 local terms energy: -292.271602 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1149.749170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.749170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.447605 (E_RNA) where: Base-Base interactions energy: -666.881 where: short stacking energy: -279.903 Base-Backbone interact. energy: 0.601 local terms energy: -280.167975 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -72.766 Dist. restrs. and SS energy: -203.302 (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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1141.659209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.659209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.318738 (E_RNA) where: Base-Base interactions energy: -654.401 where: short stacking energy: -283.483 Base-Backbone interact. energy: -0.515 local terms energy: -283.402721 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -76.834 Dist. restrs. and SS energy: -203.340 (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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1071.239938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.239938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.063669 (E_RNA) where: Base-Base interactions energy: -593.155 where: short stacking energy: -234.709 Base-Backbone interact. energy: -1.985 local terms energy: -270.923821 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: -205.176 (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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1029.771519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.771519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.392750 (E_RNA) where: Base-Base interactions energy: -573.860 where: short stacking energy: -211.671 Base-Backbone interact. energy: -1.882 local terms energy: -250.649855 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: -203.379 (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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1093.272262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.272262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.937173 (E_RNA) where: Base-Base interactions energy: -611.354 where: short stacking energy: -251.494 Base-Backbone interact. energy: -2.425 local terms energy: -276.158048 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: -203.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1018.078704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.078704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.374026 (E_RNA) where: Base-Base interactions energy: -586.135 where: short stacking energy: -248.670 Base-Backbone interact. energy: -0.619 local terms energy: -231.619724 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: -199.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1324.361628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.361628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.561628 (E_RNA) where: Base-Base interactions energy: -774.290 where: short stacking energy: -331.070 Base-Backbone interact. energy: 0.386 local terms energy: -341.657862 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -63.475 flat angles C4'-P-C4' energy: -69.230 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -102.114 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1272.769627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.769627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.969627 (E_RNA) where: Base-Base interactions energy: -741.783 where: short stacking energy: -305.805 Base-Backbone interact. energy: -1.447 local terms energy: -320.739802 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -95.341 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1229.540601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.540601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.557641 (E_RNA) where: Base-Base interactions energy: -704.470 where: short stacking energy: -289.651 Base-Backbone interact. energy: -1.891 local terms energy: -316.196754 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -90.831 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1155.705556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.705556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.905556 (E_RNA) where: Base-Base interactions energy: -651.206 where: short stacking energy: -265.205 Base-Backbone interact. energy: -1.052 local terms energy: -294.647594 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -70.487 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1176.148157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.148157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.997858 (E_RNA) where: Base-Base interactions energy: -679.649 where: short stacking energy: -280.157 Base-Backbone interact. energy: -2.482 local terms energy: -288.866173 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -68.457 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -85.589 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1089.293792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.293792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.127257 (E_RNA) where: Base-Base interactions energy: -618.929 where: short stacking energy: -257.549 Base-Backbone interact. energy: -0.765 local terms energy: -264.433435 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: -205.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1118.114855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.114855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.988039 (E_RNA) where: Base-Base interactions energy: -635.417 where: short stacking energy: -255.561 Base-Backbone interact. energy: 0.159 local terms energy: -277.730024 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -80.883 Dist. restrs. and SS energy: -205.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1084.390926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.390926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.201659 (E_RNA) where: Base-Base interactions energy: -601.286 where: short stacking energy: -236.308 Base-Backbone interact. energy: -0.668 local terms energy: -277.247627 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: -205.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1016.978932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.978932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.825169 (E_RNA) where: Base-Base interactions energy: -549.217 where: short stacking energy: -210.150 Base-Backbone interact. energy: 0.398 local terms energy: -263.006967 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1009.598848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.598848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.247191 (E_RNA) where: Base-Base interactions energy: -559.494 where: short stacking energy: -206.922 Base-Backbone interact. energy: -1.823 local terms energy: -244.930575 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: -203.352 (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: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1297.747339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.747339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.755221 (E_RNA) where: Base-Base interactions energy: -749.810 where: short stacking energy: -307.311 Base-Backbone interact. energy: -0.927 local terms energy: -340.018134 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -69.781 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -93.331 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1288.710661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.710661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.910661 (E_RNA) where: Base-Base interactions energy: -752.485 where: short stacking energy: -299.292 Base-Backbone interact. energy: -0.361 local terms energy: -327.064586 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -98.205 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1233.326162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.326162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.822307 (E_RNA) where: Base-Base interactions energy: -725.296 where: short stacking energy: -303.401 Base-Backbone interact. energy: -2.980 local terms energy: -303.546648 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -89.380 Dist. restrs. and SS energy: -201.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1160.482043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.482043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.682043 (E_RNA) where: Base-Base interactions energy: -663.144 where: short stacking energy: -267.426 Base-Backbone interact. energy: 2.961 local terms energy: -291.498546 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -70.718 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1145.345046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.345046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.545046 (E_RNA) where: Base-Base interactions energy: -640.027 where: short stacking energy: -253.388 Base-Backbone interact. energy: 0.167 local terms energy: -296.685289 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1095.217650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.217650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.894331 (E_RNA) where: Base-Base interactions energy: -618.299 where: short stacking energy: -260.898 Base-Backbone interact. energy: -1.342 local terms energy: -272.253790 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: -203.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1125.772446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.772446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.582534 (E_RNA) where: Base-Base interactions energy: -634.984 where: short stacking energy: -252.880 Base-Backbone interact. energy: -0.625 local terms energy: -284.972974 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -65.927 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1081.132989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.132989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.186714 (E_RNA) where: Base-Base interactions energy: -615.460 where: short stacking energy: -247.096 Base-Backbone interact. energy: 6.328 local terms energy: -265.054669 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: -206.946 (S_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: 214 Temperature: 1.300000 Total energy: -1023.739404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.739404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.561798 (E_RNA) where: Base-Base interactions energy: -564.952 where: short stacking energy: -220.135 Base-Backbone interact. energy: -0.316 local terms energy: -253.294054 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: -205.178 (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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -992.478572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.478572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.565275 (E_RNA) where: Base-Base interactions energy: -548.475 where: short stacking energy: -218.884 Base-Backbone interact. energy: -0.742 local terms energy: -247.348675 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: -195.913 (S_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: 215 Temperature: 0.900000 Total energy: -1281.782896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.782896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.982896 (E_RNA) where: Base-Base interactions energy: -744.839 where: short stacking energy: -320.896 Base-Backbone interact. energy: 0.437 local terms energy: -328.580515 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -98.194 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1295.334857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.334857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.534857 (E_RNA) where: Base-Base interactions energy: -750.557 where: short stacking energy: -311.935 Base-Backbone interact. energy: -1.069 local terms energy: -334.908182 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -64.825 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -98.055 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1224.074554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.074554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.274554 (E_RNA) where: Base-Base interactions energy: -703.124 where: short stacking energy: -268.004 Base-Backbone interact. energy: -4.510 local terms energy: -307.640116 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -83.920 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1183.165290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.165290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.015795 (E_RNA) where: Base-Base interactions energy: -672.120 where: short stacking energy: -276.337 Base-Backbone interact. energy: -2.987 local terms energy: -302.909045 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -82.915 Dist. restrs. and SS energy: -205.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1164.928024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.928024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.625840 (E_RNA) where: Base-Base interactions energy: -663.285 where: short stacking energy: -275.698 Base-Backbone interact. energy: -3.244 local terms energy: -295.097075 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -89.305 Dist. restrs. and SS energy: -203.302 (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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1095.078540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.078540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.739608 (E_RNA) where: Base-Base interactions energy: -624.627 where: short stacking energy: -248.681 Base-Backbone interact. energy: -1.207 local terms energy: -265.906048 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: -203.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1112.279807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.279807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.934183 (E_RNA) where: Base-Base interactions energy: -633.861 where: short stacking energy: -252.672 Base-Backbone interact. energy: -1.181 local terms energy: -273.891547 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -78.035 Dist. restrs. and SS energy: -203.346 (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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1057.009938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.009938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.654448 (E_RNA) where: Base-Base interactions energy: -599.526 where: short stacking energy: -238.148 Base-Backbone interact. energy: -0.589 local terms energy: -253.539925 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: -203.355 (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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1033.299720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.299720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.486370 (E_RNA) where: Base-Base interactions energy: -573.912 where: short stacking energy: -219.338 Base-Backbone interact. energy: -2.758 local terms energy: -258.816258 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: -197.813 (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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1028.748480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.748480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.678527 (E_RNA) where: Base-Base interactions energy: -573.142 where: short stacking energy: -230.705 Base-Backbone interact. energy: -0.133 local terms energy: -259.403514 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: -196.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1313.757920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.757920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.957920 (E_RNA) where: Base-Base interactions energy: -765.398 where: short stacking energy: -318.071 Base-Backbone interact. energy: -1.568 local terms energy: -337.991772 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -71.487 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -97.660 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1250.716503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.716503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.725884 (E_RNA) where: Base-Base interactions energy: -727.809 where: short stacking energy: -307.992 Base-Backbone interact. energy: -0.494 local terms energy: -315.422965 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -93.122 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1232.469246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.469246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.669246 (E_RNA) where: Base-Base interactions energy: -712.543 where: short stacking energy: -289.899 Base-Backbone interact. energy: 1.412 local terms energy: -312.538197 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -84.387 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1186.497715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.497715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.697715 (E_RNA) where: Base-Base interactions energy: -689.334 where: short stacking energy: -278.233 Base-Backbone interact. energy: -0.759 local terms energy: -287.604321 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -89.290 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1158.714952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.714952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.556141 (E_RNA) where: Base-Base interactions energy: -665.246 where: short stacking energy: -275.821 Base-Backbone interact. energy: -0.621 local terms energy: -287.688782 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -69.140 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -77.436 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1097.811887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.811887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.638483 (E_RNA) where: Base-Base interactions energy: -615.871 where: short stacking energy: -249.117 Base-Backbone interact. energy: 0.731 local terms energy: -277.497804 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. 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: -1117.208975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.208975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.242502 (E_RNA) where: Base-Base interactions energy: -650.449 where: short stacking energy: -264.528 Base-Backbone interact. energy: -0.610 local terms energy: -259.183533 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -80.087 Dist. restrs. and SS energy: -206.966 (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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1050.225044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.225044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.072454 (E_RNA) where: Base-Base interactions energy: -574.453 where: short stacking energy: -243.240 Base-Backbone interact. energy: -1.506 local terms energy: -269.114035 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: -205.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1031.414368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.414368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.470282 (E_RNA) where: Base-Base interactions energy: -578.971 where: short stacking energy: -230.842 Base-Backbone interact. energy: 0.250 local terms energy: -245.749453 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: -206.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1047.403249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.403249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.974415 (E_RNA) where: Base-Base interactions energy: -569.641 where: short stacking energy: -224.027 Base-Backbone interact. energy: -0.038 local terms energy: -276.295317 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: -201.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1296.108513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.108513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.308513 (E_RNA) where: Base-Base interactions energy: -758.859 where: short stacking energy: -320.056 Base-Backbone interact. energy: -1.199 local terms energy: -327.250674 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -94.037 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1261.456480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.456480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.278622 (E_RNA) where: Base-Base interactions energy: -734.898 where: short stacking energy: -302.048 Base-Backbone interact. energy: -1.078 local terms energy: -320.302925 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -90.716 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1222.118743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.118743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.133345 (E_RNA) where: Base-Base interactions energy: -698.803 where: short stacking energy: -299.753 Base-Backbone interact. energy: -1.358 local terms energy: -314.972192 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -92.943 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1189.896025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.896025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.773717 (E_RNA) where: Base-Base interactions energy: -672.534 where: short stacking energy: -285.503 Base-Backbone interact. energy: -0.465 local terms energy: -311.774904 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -88.777 Dist. restrs. and SS energy: -205.122 (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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1180.262016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.262016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.078861 (E_RNA) where: Base-Base interactions energy: -669.199 where: short stacking energy: -281.830 Base-Backbone interact. energy: -1.217 local terms energy: -304.663546 where: bonds (distance) C4'-P energy: -55.737 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -91.031 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1122.230836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.230836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.899074 (E_RNA) where: Base-Base interactions energy: -646.819 where: short stacking energy: -270.775 Base-Backbone interact. energy: -1.143 local terms energy: -270.936791 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -79.335 Dist. restrs. and SS energy: -203.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1059.176024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.176024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.376024 (E_RNA) where: Base-Base interactions energy: -604.501 where: short stacking energy: -238.779 Base-Backbone interact. energy: 1.763 local terms energy: -247.638021 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1059.882686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.882686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.803013 (E_RNA) where: Base-Base interactions energy: -592.989 where: short stacking energy: -248.402 Base-Backbone interact. energy: -1.147 local terms energy: -260.667253 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -71.095 Dist. restrs. and SS energy: -205.080 (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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1030.840221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.840221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.658044 (E_RNA) where: Base-Base interactions energy: -573.914 where: short stacking energy: -227.363 Base-Backbone interact. energy: -2.280 local terms energy: -249.464097 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1013.241127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.241127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.934883 (E_RNA) where: Base-Base interactions energy: -579.504 where: short stacking energy: -225.951 Base-Backbone interact. energy: 3.187 local terms energy: -239.617461 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: -197.306 (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: 218 Temperature: 0.900000 Total energy: -1281.927875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.927875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.942993 (E_RNA) where: Base-Base interactions energy: -745.742 where: short stacking energy: -309.724 Base-Backbone interact. energy: -0.403 local terms energy: -328.798297 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1280.362435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.362435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.562435 (E_RNA) where: Base-Base interactions energy: -749.078 where: short stacking energy: -306.615 Base-Backbone interact. energy: -1.796 local terms energy: -320.688915 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -92.486 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1216.465330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.465330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.467008 (E_RNA) where: Base-Base interactions energy: -685.297 where: short stacking energy: -285.608 Base-Backbone interact. energy: 0.436 local terms energy: -324.605339 where: bonds (distance) C4'-P energy: -66.958 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -63.502 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -89.569 Dist. restrs. and SS energy: -206.998 (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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1185.054554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.054554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.064703 (E_RNA) where: Base-Base interactions energy: -671.218 where: short stacking energy: -284.473 Base-Backbone interact. energy: -1.564 local terms energy: -305.283243 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -48.078 tors. eta vs tors. theta energy: -85.452 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1202.793118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.793118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.283645 (E_RNA) where: Base-Base interactions energy: -691.906 where: short stacking energy: -290.181 Base-Backbone interact. energy: -0.203 local terms energy: -309.173979 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -86.076 Dist. restrs. and SS energy: -201.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1122.290787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.290787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.490787 (E_RNA) where: Base-Base interactions energy: -637.964 where: short stacking energy: -264.384 Base-Backbone interact. energy: -1.025 local terms energy: -274.502497 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -81.176 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1064.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.651412 (E_RNA) where: Base-Base interactions energy: -609.527 where: short stacking energy: -244.238 Base-Backbone interact. energy: 0.301 local terms energy: -250.425272 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: -204.862 (S_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: 218 Temperature: 1.250000 Total energy: -1058.208240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.208240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.018165 (E_RNA) where: Base-Base interactions energy: -600.184 where: short stacking energy: -247.284 Base-Backbone interact. energy: 1.683 local terms energy: -254.517359 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: -205.190 (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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1033.755617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.755617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.764803 (E_RNA) where: Base-Base interactions energy: -572.221 where: short stacking energy: -232.736 Base-Backbone interact. energy: 0.174 local terms energy: -254.717880 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1010.867724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.867724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.579854 (E_RNA) where: Base-Base interactions energy: -554.839 where: short stacking energy: -218.566 Base-Backbone interact. energy: -0.335 local terms energy: -252.406030 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: -203.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1291.978288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.978288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.778760 (E_RNA) where: Base-Base interactions energy: -738.931 where: short stacking energy: -326.729 Base-Backbone interact. energy: -0.766 local terms energy: -347.081616 where: bonds (distance) C4'-P energy: -69.733 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -101.140 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1280.207590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.207590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.407590 (E_RNA) where: Base-Base interactions energy: -754.152 where: short stacking energy: -321.696 Base-Backbone interact. energy: -2.484 local terms energy: -314.771749 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -92.405 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1233.559370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.559370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.759370 (E_RNA) where: Base-Base interactions energy: -700.984 where: short stacking energy: -284.349 Base-Backbone interact. energy: -1.495 local terms energy: -322.280413 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -72.879 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -89.187 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1209.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.992976 (E_RNA) where: Base-Base interactions energy: -695.126 where: short stacking energy: -278.651 Base-Backbone interact. energy: 2.464 local terms energy: -308.331176 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -88.834 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1146.470137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.280252 (E_RNA) where: Base-Base interactions energy: -648.318 where: short stacking energy: -266.818 Base-Backbone interact. energy: -0.464 local terms energy: -292.497967 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -77.697 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1104.326657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.326657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.333667 (E_RNA) where: Base-Base interactions energy: -598.084 where: short stacking energy: -253.314 Base-Backbone interact. energy: -1.119 local terms energy: -298.130573 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1092.076874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.076874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.902040 (E_RNA) where: Base-Base interactions energy: -617.567 where: short stacking energy: -241.517 Base-Backbone interact. energy: -0.860 local terms energy: -268.475635 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -72.368 Dist. restrs. and SS energy: -205.175 (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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1034.017799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.017799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.722024 (E_RNA) where: Base-Base interactions energy: -587.285 where: short stacking energy: -229.608 Base-Backbone interact. energy: 3.549 local terms energy: -246.985910 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: -203.296 (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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1041.990676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.990676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.485711 (E_RNA) where: Base-Base interactions energy: -588.363 where: short stacking energy: -235.049 Base-Backbone interact. energy: -0.767 local terms energy: -251.355697 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: -201.505 (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: 219 Temperature: 1.350000 Total energy: -999.453548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.453548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.653548 (E_RNA) where: Base-Base interactions energy: -549.770 where: short stacking energy: -220.852 Base-Backbone interact. energy: -1.213 local terms energy: -239.670932 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -63.535 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1283.049939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.049939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.064967 (E_RNA) where: Base-Base interactions energy: -739.490 where: short stacking energy: -320.198 Base-Backbone interact. energy: 0.704 local terms energy: -337.278344 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -48.636 tors. eta vs tors. theta energy: -101.742 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1270.981947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.981947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.790856 (E_RNA) where: Base-Base interactions energy: -730.790 where: short stacking energy: -288.690 Base-Backbone interact. energy: -1.191 local terms energy: -333.809361 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -93.466 Dist. restrs. and SS energy: -205.191 (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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1232.677681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.677681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.560535 (E_RNA) where: Base-Base interactions energy: -707.928 where: short stacking energy: -308.500 Base-Backbone interact. energy: -0.781 local terms energy: -318.851862 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -100.874 Dist. restrs. and SS energy: -205.117 (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: 220 Temperature: 1.050000 Total energy: -1214.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.973976 (E_RNA) where: Base-Base interactions energy: -695.712 where: short stacking energy: -282.707 Base-Backbone interact. energy: -0.143 local terms energy: -313.119179 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -89.328 Dist. restrs. and SS energy: -205.136 (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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1120.717480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.717480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.242663 (E_RNA) where: Base-Base interactions energy: -639.925 where: short stacking energy: -267.850 Base-Backbone interact. energy: -0.218 local terms energy: -279.099981 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -72.784 Dist. restrs. and SS energy: -201.475 (S_DIST_RNA) chem. 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: -1145.627235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.627235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.645132 (E_RNA) where: Base-Base interactions energy: -647.268 where: short stacking energy: -274.132 Base-Backbone interact. energy: -1.017 local terms energy: -290.360456 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -86.420 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1097.361542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.361542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.088049 (E_RNA) where: Base-Base interactions energy: -608.638 where: short stacking energy: -242.172 Base-Backbone interact. energy: -1.258 local terms energy: -284.191355 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -68.652 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: -203.273 (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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1048.724269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.724269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.539742 (E_RNA) where: Base-Base interactions energy: -604.161 where: short stacking energy: -242.429 Base-Backbone interact. energy: -1.346 local terms energy: -238.032995 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: -205.185 (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: 220 Temperature: 1.300000 Total energy: -1028.051729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.051729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.602689 (E_RNA) where: Base-Base interactions energy: -579.000 where: short stacking energy: -230.365 Base-Backbone interact. energy: -0.253 local terms energy: -247.349172 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: -201.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1031.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.952700 (E_RNA) where: Base-Base interactions energy: -574.763 where: short stacking energy: -217.300 Base-Backbone interact. energy: -0.148 local terms energy: -253.041702 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1289.500602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.500602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.700602 (E_RNA) where: Base-Base interactions energy: -756.447 where: short stacking energy: -327.533 Base-Backbone interact. energy: 1.412 local terms energy: -325.666465 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -93.927 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1281.137351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.137351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.337351 (E_RNA) where: Base-Base interactions energy: -740.163 where: short stacking energy: -294.574 Base-Backbone interact. energy: -2.428 local terms energy: -329.746973 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -92.750 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1259.684491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.684491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.724789 (E_RNA) where: Base-Base interactions energy: -727.095 where: short stacking energy: -313.256 Base-Backbone interact. energy: -1.460 local terms energy: -324.169824 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -97.765 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1225.813276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.813276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.013276 (E_RNA) where: Base-Base interactions energy: -709.026 where: short stacking energy: -293.465 Base-Backbone interact. energy: -1.726 local terms energy: -306.261510 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -85.919 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1114.910432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.910432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.599475 (E_RNA) where: Base-Base interactions energy: -618.487 where: short stacking energy: -254.999 Base-Backbone interact. energy: -0.620 local terms energy: -292.492448 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -77.639 Dist. restrs. and SS energy: -203.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1159.284384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.284384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.168564 (E_RNA) where: Base-Base interactions energy: -661.883 where: short stacking energy: -270.460 Base-Backbone interact. energy: -0.458 local terms energy: -291.827432 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -76.532 Dist. restrs. and SS energy: -205.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1102.362669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.362669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.562669 (E_RNA) where: Base-Base interactions energy: -641.089 where: short stacking energy: -258.514 Base-Backbone interact. energy: -2.312 local terms energy: -250.161610 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1020.451632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.451632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.113614 (E_RNA) where: Base-Base interactions energy: -563.733 where: short stacking energy: -228.389 Base-Backbone interact. energy: -0.719 local terms energy: -252.660839 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: -203.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1034.570255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.570255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.585815 (E_RNA) where: Base-Base interactions energy: -573.472 where: short stacking energy: -214.977 Base-Backbone interact. energy: -1.311 local terms energy: -252.802156 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: -206.984 (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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1029.592501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.592501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.489619 (E_RNA) where: Base-Base interactions energy: -592.758 where: short stacking energy: -245.150 Base-Backbone interact. energy: -1.437 local terms energy: -230.295519 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -73.306 Dist. restrs. and SS energy: -205.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1296.917067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.917067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.955773 (E_RNA) where: Base-Base interactions energy: -749.136 where: short stacking energy: -318.872 Base-Backbone interact. energy: -0.441 local terms energy: -340.378619 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -73.517 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -94.805 Dist. restrs. and SS energy: -206.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1292.936774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.936774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.793317 (E_RNA) where: Base-Base interactions energy: -767.814 where: short stacking energy: -318.031 Base-Backbone interact. energy: -1.128 local terms energy: -318.851631 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -70.080 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -95.796 Dist. restrs. and SS energy: -205.143 (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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1241.511021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.511021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.711021 (E_RNA) where: Base-Base interactions energy: -720.955 where: short stacking energy: -303.017 Base-Backbone interact. energy: 0.086 local terms energy: -311.841247 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -94.084 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1236.974004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.974004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.662356 (E_RNA) where: Base-Base interactions energy: -708.167 where: short stacking energy: -300.269 Base-Backbone interact. energy: -2.447 local terms energy: -323.048095 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -66.890 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -94.637 Dist. restrs. and SS energy: -203.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1176.470508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.470508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.136972 (E_RNA) where: Base-Base interactions energy: -679.031 where: short stacking energy: -275.291 Base-Backbone interact. energy: -1.809 local terms energy: -292.297375 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -86.221 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1103.195814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.195814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.082800 (E_RNA) where: Base-Base interactions energy: -629.585 where: short stacking energy: -264.463 Base-Backbone interact. energy: -1.470 local terms energy: -267.027561 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: -205.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1101.247378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.247378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.085430 (E_RNA) where: Base-Base interactions energy: -634.877 where: short stacking energy: -253.175 Base-Backbone interact. energy: -0.907 local terms energy: -260.301221 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: -205.162 (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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1037.650344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.650344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.321372 (E_RNA) where: Base-Base interactions energy: -589.401 where: short stacking energy: -230.191 Base-Backbone interact. energy: -0.017 local terms energy: -244.903765 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: -203.329 (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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1044.340202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.340202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.210786 (E_RNA) where: Base-Base interactions energy: -568.639 where: short stacking energy: -247.957 Base-Backbone interact. energy: -0.414 local terms energy: -270.158470 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -62.923 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -78.815 Dist. restrs. and SS energy: -205.129 (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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1025.942004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.942004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.942831 (E_RNA) where: Base-Base interactions energy: -573.363 where: short stacking energy: -221.345 Base-Backbone interact. energy: -0.949 local terms energy: -244.630593 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: -206.999 (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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1289.558315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.558315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.370174 (E_RNA) where: Base-Base interactions energy: -756.063 where: short stacking energy: -313.952 Base-Backbone interact. energy: 1.065 local terms energy: -329.372420 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -72.458 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -89.251 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1253.023260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.023260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.850184 (E_RNA) where: Base-Base interactions energy: -721.040 where: short stacking energy: -306.628 Base-Backbone interact. energy: -1.502 local terms energy: -325.307323 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -96.646 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1262.148651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.148651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.348651 (E_RNA) where: Base-Base interactions energy: -750.526 where: short stacking energy: -310.554 Base-Backbone interact. energy: -1.224 local terms energy: -301.598568 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -94.317 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1195.552679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.552679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.752679 (E_RNA) where: Base-Base interactions energy: -686.682 where: short stacking energy: -282.938 Base-Backbone interact. energy: -0.822 local terms energy: -299.248917 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -64.656 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -87.081 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1170.790268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.790268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.639122 (E_RNA) where: Base-Base interactions energy: -669.026 where: short stacking energy: -285.362 Base-Backbone interact. energy: 0.169 local terms energy: -296.782258 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -81.672 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1116.694065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.694065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.583532 (E_RNA) where: Base-Base interactions energy: -636.061 where: short stacking energy: -250.522 Base-Backbone interact. energy: -0.588 local terms energy: -274.934469 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: -205.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1118.845002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.845002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.045002 (E_RNA) where: Base-Base interactions energy: -634.700 where: short stacking energy: -256.925 Base-Backbone interact. energy: -1.322 local terms energy: -274.022724 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -76.875 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1030.311671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.311671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.143062 (E_RNA) where: Base-Base interactions energy: -571.574 where: short stacking energy: -227.905 Base-Backbone interact. energy: -1.440 local terms energy: -252.129282 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1036.279401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.279401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.304258 (E_RNA) where: Base-Base interactions energy: -593.793 where: short stacking energy: -232.847 Base-Backbone interact. energy: -0.943 local terms energy: -245.568656 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: -195.975 (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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1006.559492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.559492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.207494 (E_RNA) where: Base-Base interactions energy: -577.274 where: short stacking energy: -214.899 Base-Backbone interact. energy: -2.162 local terms energy: -223.771555 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -58.904 Dist. restrs. and SS energy: -203.352 (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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1299.916757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.916757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.116757 (E_RNA) where: Base-Base interactions energy: -764.497 where: short stacking energy: -315.514 Base-Backbone interact. energy: -0.890 local terms energy: -325.728946 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -71.065 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -88.338 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1256.618136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.618136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.263696 (E_RNA) where: Base-Base interactions energy: -733.508 where: short stacking energy: -308.654 Base-Backbone interact. energy: -0.756 local terms energy: -318.999931 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -89.065 Dist. restrs. and SS energy: -203.354 (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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1276.810625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.810625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.830846 (E_RNA) where: Base-Base interactions energy: -759.556 where: short stacking energy: -318.766 Base-Backbone interact. energy: -0.562 local terms energy: -309.712776 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -100.125 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1229.060499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.060499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.703298 (E_RNA) where: Base-Base interactions energy: -708.754 where: short stacking energy: -288.844 Base-Backbone interact. energy: -0.047 local terms energy: -316.902376 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -86.453 Dist. restrs. and SS energy: -203.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1145.944051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.944051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.959273 (E_RNA) where: Base-Base interactions energy: -666.323 where: short stacking energy: -275.422 Base-Backbone interact. energy: -1.210 local terms energy: -271.426119 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -75.786 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1101.749290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.749290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.759371 (E_RNA) where: Base-Base interactions energy: -611.190 where: short stacking energy: -221.449 Base-Backbone interact. energy: 0.960 local terms energy: -284.528754 where: bonds (distance) C4'-P energy: -62.514 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1111.239637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.239637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.757705 (E_RNA) where: Base-Base interactions energy: -644.876 where: short stacking energy: -256.764 Base-Backbone interact. energy: -1.759 local terms energy: -263.122224 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: -201.482 (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: 224 Temperature: 1.250000 Total energy: -1045.450765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.450765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.960044 (E_RNA) where: Base-Base interactions energy: -608.974 where: short stacking energy: -229.404 Base-Backbone interact. energy: -1.290 local terms energy: -233.696630 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: -201.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1048.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.856692 (E_RNA) where: Base-Base interactions energy: -581.601 where: short stacking energy: -239.797 Base-Backbone interact. energy: 3.071 local terms energy: -270.326424 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: -199.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -992.647799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.647799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.276630 (E_RNA) where: Base-Base interactions energy: -557.746 where: short stacking energy: -224.515 Base-Backbone interact. energy: 2.499 local terms energy: -234.029649 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: -203.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1311.240731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.240731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.255717 (E_RNA) where: Base-Base interactions energy: -763.173 where: short stacking energy: -315.844 Base-Backbone interact. energy: -1.947 local terms energy: -339.136292 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -68.845 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -94.299 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1284.579466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.579466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.417272 (E_RNA) where: Base-Base interactions energy: -748.986 where: short stacking energy: -311.656 Base-Backbone interact. energy: 0.188 local terms energy: -330.619938 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -90.914 Dist. restrs. and SS energy: -205.162 (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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1229.014009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.014009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.838579 (E_RNA) where: Base-Base interactions energy: -708.523 where: short stacking energy: -296.121 Base-Backbone interact. energy: 1.318 local terms energy: -316.633867 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -84.764 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1178.235487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.235487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.237511 (E_RNA) where: Base-Base interactions energy: -666.531 where: short stacking energy: -279.926 Base-Backbone interact. energy: -0.418 local terms energy: -304.288801 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -87.738 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1200.316183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.316183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.128987 (E_RNA) where: Base-Base interactions energy: -716.422 where: short stacking energy: -296.593 Base-Backbone interact. energy: -1.390 local terms energy: -277.317165 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -86.053 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1119.089514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.089514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.748887 (E_RNA) where: Base-Base interactions energy: -620.678 where: short stacking energy: -262.963 Base-Backbone interact. energy: -0.749 local terms energy: -294.321757 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -76.851 Dist. restrs. and SS energy: -203.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1090.107845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.772329 (E_RNA) where: Base-Base interactions energy: -629.477 where: short stacking energy: -245.879 Base-Backbone interact. energy: -0.170 local terms energy: -257.125190 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1060.205007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.205007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.484317 (E_RNA) where: Base-Base interactions energy: -588.708 where: short stacking energy: -244.355 Base-Backbone interact. energy: 2.063 local terms energy: -273.839137 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: -199.721 (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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1037.819069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.819069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.833500 (E_RNA) where: Base-Base interactions energy: -575.793 where: short stacking energy: -225.846 Base-Backbone interact. energy: 1.787 local terms energy: -256.827094 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -993.807158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.807158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.113059 (E_RNA) where: Base-Base interactions energy: -558.144 where: short stacking energy: -217.826 Base-Backbone interact. energy: 5.403 local terms energy: -241.372768 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -61.124 Dist. restrs. and SS energy: -199.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1306.165793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.165793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.169903 (E_RNA) where: Base-Base interactions energy: -769.438 where: short stacking energy: -299.975 Base-Backbone interact. energy: -1.867 local terms energy: -327.865011 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -87.864 Dist. restrs. and SS energy: -206.996 (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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1286.141317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.141317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.341317 (E_RNA) where: Base-Base interactions energy: -757.845 where: short stacking energy: -308.810 Base-Backbone interact. energy: -0.456 local terms energy: -319.040712 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -97.828 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1247.587270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.587270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.399225 (E_RNA) where: Base-Base interactions energy: -747.551 where: short stacking energy: -305.256 Base-Backbone interact. energy: 0.154 local terms energy: -295.003090 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -62.072 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: -205.188 (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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1170.123218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.123218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.149672 (E_RNA) where: Base-Base interactions energy: -659.329 where: short stacking energy: -278.233 Base-Backbone interact. energy: -0.664 local terms energy: -303.157076 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -80.681 Dist. restrs. and SS energy: -206.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1177.356436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.356436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.357670 (E_RNA) where: Base-Base interactions energy: -679.167 where: short stacking energy: -270.556 Base-Backbone interact. energy: -1.959 local terms energy: -289.231559 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -82.629 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1128.546931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.546931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.195363 (E_RNA) where: Base-Base interactions energy: -657.291 where: short stacking energy: -272.520 Base-Backbone interact. energy: -0.721 local terms energy: -267.183270 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: -203.352 (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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1055.050223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.050223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.891787 (E_RNA) where: Base-Base interactions energy: -591.905 where: short stacking energy: -239.388 Base-Backbone interact. energy: -0.945 local terms energy: -257.041053 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: -205.158 (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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1062.864830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.864830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.064830 (E_RNA) where: Base-Base interactions energy: -598.087 where: short stacking energy: -235.617 Base-Backbone interact. energy: -0.636 local terms energy: -255.341916 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1040.864853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.864853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.513838 (E_RNA) where: Base-Base interactions energy: -588.849 where: short stacking energy: -238.481 Base-Backbone interact. energy: 3.956 local terms energy: -252.621419 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: -203.351 (S_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: 226 Temperature: 1.350000 Total energy: -1011.113867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.113867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.427875 (E_RNA) where: Base-Base interactions energy: -556.805 where: short stacking energy: -221.080 Base-Backbone interact. energy: -0.154 local terms energy: -254.468879 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -61.655 Dist. restrs. and SS energy: -199.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1315.700363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.700363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.718619 (E_RNA) where: Base-Base interactions energy: -771.205 where: short stacking energy: -317.538 Base-Backbone interact. energy: -1.108 local terms energy: -336.405593 where: bonds (distance) C4'-P energy: -64.354 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -71.021 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -99.867 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1285.180826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.180826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.993152 (E_RNA) where: Base-Base interactions energy: -754.966 where: short stacking energy: -313.992 Base-Backbone interact. energy: -0.765 local terms energy: -324.261582 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -97.361 Dist. restrs. and SS energy: -205.188 (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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1230.400160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.400160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.600160 (E_RNA) where: Base-Base interactions energy: -714.699 where: short stacking energy: -296.955 Base-Backbone interact. energy: 1.877 local terms energy: -308.778193 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -87.279 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1194.910653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.910653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.110653 (E_RNA) where: Base-Base interactions energy: -682.242 where: short stacking energy: -285.971 Base-Backbone interact. energy: 0.217 local terms energy: -304.085345 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -62.149 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -88.987 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1158.500320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.500320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.201387 (E_RNA) where: Base-Base interactions energy: -658.611 where: short stacking energy: -280.258 Base-Backbone interact. energy: -0.630 local terms energy: -295.960563 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -62.742 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: -203.299 (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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1159.036558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.036558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.657331 (E_RNA) where: Base-Base interactions energy: -668.002 where: short stacking energy: -269.394 Base-Backbone interact. energy: 4.365 local terms energy: -292.019767 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -78.371 Dist. restrs. and SS energy: -203.379 (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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1060.898687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.898687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.920384 (E_RNA) where: Base-Base interactions energy: -602.367 where: short stacking energy: -244.801 Base-Backbone interact. energy: -1.510 local terms energy: -250.042876 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1058.998094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.998094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.298439 (E_RNA) where: Base-Base interactions energy: -600.720 where: short stacking energy: -234.529 Base-Backbone interact. energy: -1.083 local terms energy: -257.494765 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: -199.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1024.948767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.948767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.396203 (E_RNA) where: Base-Base interactions energy: -562.507 where: short stacking energy: -224.203 Base-Backbone interact. energy: -0.133 local terms energy: -260.755988 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: -201.553 (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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1009.034063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.034063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.903988 (E_RNA) where: Base-Base interactions energy: -561.179 where: short stacking energy: -215.686 Base-Backbone interact. energy: -1.070 local terms energy: -241.655004 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: -205.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1306.951015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.951015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.151015 (E_RNA) where: Base-Base interactions energy: -764.593 where: short stacking energy: -314.409 Base-Backbone interact. energy: -2.634 local terms energy: -330.923421 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -96.689 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1263.375685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.375685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.276827 (E_RNA) where: Base-Base interactions energy: -751.899 where: short stacking energy: -305.458 Base-Backbone interact. energy: 1.464 local terms energy: -307.842683 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -90.457 Dist. restrs. and SS energy: -205.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1186.319448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.319448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.364161 (E_RNA) where: Base-Base interactions energy: -683.157 where: short stacking energy: -282.995 Base-Backbone interact. energy: -0.350 local terms energy: -295.856971 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1195.244205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.244205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.889167 (E_RNA) where: Base-Base interactions energy: -695.576 where: short stacking energy: -279.739 Base-Backbone interact. energy: -0.917 local terms energy: -295.396238 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -85.888 Dist. restrs. and SS energy: -203.355 (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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1165.012186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.012186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.212186 (E_RNA) where: Base-Base interactions energy: -662.171 where: short stacking energy: -265.431 Base-Backbone interact. energy: -1.935 local terms energy: -292.106135 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1161.611147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.611147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.463234 (E_RNA) where: Base-Base interactions energy: -666.496 where: short stacking energy: -283.300 Base-Backbone interact. energy: -1.378 local terms energy: -288.588811 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -79.527 Dist. restrs. and SS energy: -205.148 (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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1072.030735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.030735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.674981 (E_RNA) where: Base-Base interactions energy: -599.300 where: short stacking energy: -237.454 Base-Backbone interact. energy: 1.541 local terms energy: -270.915342 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1094.065879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.065879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.323263 (E_RNA) where: Base-Base interactions energy: -619.631 where: short stacking energy: -241.989 Base-Backbone interact. energy: -0.470 local terms energy: -276.222014 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: -197.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1030.487080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.487080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.412947 (E_RNA) where: Base-Base interactions energy: -565.920 where: short stacking energy: -230.918 Base-Backbone interact. energy: -0.528 local terms energy: -258.964872 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: -205.074 (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: 228 Temperature: 1.350000 Total energy: -1025.570129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.570129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.081660 (E_RNA) where: Base-Base interactions energy: -558.462 where: short stacking energy: -212.776 Base-Backbone interact. energy: -1.336 local terms energy: -264.283860 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -61.257 Dist. restrs. and SS energy: -201.488 (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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1309.189482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.189482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.389482 (E_RNA) where: Base-Base interactions energy: -761.345 where: short stacking energy: -312.941 Base-Backbone interact. energy: -1.251 local terms energy: -337.793374 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -101.456 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1245.033028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.033028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.233028 (E_RNA) where: Base-Base interactions energy: -719.358 where: short stacking energy: -321.156 Base-Backbone interact. energy: -0.257 local terms energy: -316.618113 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -91.830 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1237.642878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.642878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.674780 (E_RNA) where: Base-Base interactions energy: -721.026 where: short stacking energy: -298.977 Base-Backbone interact. energy: -2.312 local terms energy: -307.337468 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -89.243 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1195.962734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.962734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.991242 (E_RNA) where: Base-Base interactions energy: -689.856 where: short stacking energy: -279.765 Base-Backbone interact. energy: -1.399 local terms energy: -297.736765 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -83.097 Dist. restrs. and SS energy: -206.971 (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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1150.445163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.445163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.297531 (E_RNA) where: Base-Base interactions energy: -662.073 where: short stacking energy: -268.592 Base-Backbone interact. energy: -1.377 local terms energy: -281.847992 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -81.690 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1162.416788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.416788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.417496 (E_RNA) where: Base-Base interactions energy: -670.635 where: short stacking energy: -270.588 Base-Backbone interact. energy: -0.456 local terms energy: -284.326357 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1060.845299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.845299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.334385 (E_RNA) where: Base-Base interactions energy: -595.557 where: short stacking energy: -229.193 Base-Backbone interact. energy: -0.522 local terms energy: -263.254934 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -201.511 (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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1087.570739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.570739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.249059 (E_RNA) where: Base-Base interactions energy: -611.624 where: short stacking energy: -256.812 Base-Backbone interact. energy: -1.455 local terms energy: -271.170054 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: -203.322 (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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1027.933736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.933736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.570105 (E_RNA) where: Base-Base interactions energy: -565.813 where: short stacking energy: -216.262 Base-Backbone interact. energy: -0.317 local terms energy: -258.439630 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: -203.364 (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: 229 Temperature: 1.350000 Total energy: -1043.059571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.059571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.747957 (E_RNA) where: Base-Base interactions energy: -586.417 where: short stacking energy: -225.917 Base-Backbone interact. energy: -0.670 local terms energy: -252.661037 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: -203.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1325.798806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.798806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.998806 (E_RNA) where: Base-Base interactions energy: -761.286 where: short stacking energy: -305.611 Base-Backbone interact. energy: -3.427 local terms energy: -352.285625 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -101.010 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1251.078711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.078711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.278711 (E_RNA) where: Base-Base interactions energy: -726.675 where: short stacking energy: -293.240 Base-Backbone interact. energy: 2.268 local terms energy: -317.871824 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -66.096 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -91.783 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1245.148266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.148266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.180906 (E_RNA) where: Base-Base interactions energy: -722.404 where: short stacking energy: -293.991 Base-Backbone interact. energy: -1.188 local terms energy: -314.589510 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -76.308 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1197.959099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.959099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.783103 (E_RNA) where: Base-Base interactions energy: -687.547 where: short stacking energy: -292.688 Base-Backbone interact. energy: -1.290 local terms energy: -303.946186 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -84.628 Dist. restrs. and SS energy: -205.176 (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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1143.780776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.780776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.450629 (E_RNA) where: Base-Base interactions energy: -647.386 where: short stacking energy: -262.909 Base-Backbone interact. energy: -0.657 local terms energy: -292.406819 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -78.922 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1123.606373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.606373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.046403 (E_RNA) where: Base-Base interactions energy: -627.357 where: short stacking energy: -258.815 Base-Backbone interact. energy: -1.199 local terms energy: -293.490511 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: -201.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1057.682453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.682453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.512433 (E_RNA) where: Base-Base interactions energy: -584.304 where: short stacking energy: -247.751 Base-Backbone interact. energy: -1.110 local terms energy: -267.097659 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: -205.170 (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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1069.368997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.368997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.039379 (E_RNA) where: Base-Base interactions energy: -603.274 where: short stacking energy: -245.510 Base-Backbone interact. energy: -1.548 local terms energy: -261.217278 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1065.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.497306 (E_RNA) where: Base-Base interactions energy: -596.171 where: short stacking energy: -225.230 Base-Backbone interact. energy: -0.789 local terms energy: -265.536634 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1004.195566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.195566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.395566 (E_RNA) where: Base-Base interactions energy: -565.326 where: short stacking energy: -229.674 Base-Backbone interact. energy: -0.413 local terms energy: -229.657015 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1294.437040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.437040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.637040 (E_RNA) where: Base-Base interactions energy: -751.179 where: short stacking energy: -297.018 Base-Backbone interact. energy: -1.185 local terms energy: -333.272927 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -93.006 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1261.468546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.468546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.308889 (E_RNA) where: Base-Base interactions energy: -743.601 where: short stacking energy: -305.445 Base-Backbone interact. energy: -2.037 local terms energy: -310.670849 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -93.886 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1261.198355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.198355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.873988 (E_RNA) where: Base-Base interactions energy: -736.979 where: short stacking energy: -308.795 Base-Backbone interact. energy: -0.418 local terms energy: -320.476851 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -93.226 Dist. restrs. and SS energy: -203.324 (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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1165.569483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.569483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.412835 (E_RNA) where: Base-Base interactions energy: -664.330 where: short stacking energy: -283.803 Base-Backbone interact. energy: -0.241 local terms energy: -295.841478 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1170.682310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.682310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.739831 (E_RNA) where: Base-Base interactions energy: -676.923 where: short stacking energy: -277.409 Base-Backbone interact. energy: 0.423 local terms energy: -287.240503 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -79.055 Dist. restrs. and SS energy: -206.942 (S_DIST_RNA) chem. 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: -1134.975193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.975193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.995900 (E_RNA) where: Base-Base interactions energy: -655.009 where: short stacking energy: -269.036 Base-Backbone interact. energy: -1.374 local terms energy: -271.612843 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -81.887 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1059.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.927750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.541964 (E_RNA) where: Base-Base interactions energy: -587.384 where: short stacking energy: -231.988 Base-Backbone interact. energy: 1.312 local terms energy: -270.469429 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -65.607 Dist. restrs. and SS energy: -203.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1061.836285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.836285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.485647 (E_RNA) where: Base-Base interactions energy: -591.005 where: short stacking energy: -240.058 Base-Backbone interact. energy: 2.575 local terms energy: -270.055766 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -73.470 Dist. restrs. and SS energy: -203.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1053.487181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.487181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.314260 (E_RNA) where: Base-Base interactions energy: -601.648 where: short stacking energy: -246.811 Base-Backbone interact. energy: -0.593 local terms energy: -246.073497 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1003.451595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.451595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.269669 (E_RNA) where: Base-Base interactions energy: -558.362 where: short stacking energy: -238.627 Base-Backbone interact. energy: -0.433 local terms energy: -239.474547 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1301.361625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.361625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.173909 (E_RNA) where: Base-Base interactions energy: -761.203 where: short stacking energy: -319.431 Base-Backbone interact. energy: -1.572 local terms energy: -333.399048 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -70.176 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -95.451 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1259.432132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.432132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.461734 (E_RNA) where: Base-Base interactions energy: -730.504 where: short stacking energy: -305.263 Base-Backbone interact. energy: -1.105 local terms energy: -320.853243 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -90.367 Dist. restrs. and SS energy: -206.970 (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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1266.581206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.581206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.142855 (E_RNA) where: Base-Base interactions energy: -751.634 where: short stacking energy: -289.161 Base-Backbone interact. energy: 0.058 local terms energy: -313.566402 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: -201.438 (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: 232 Temperature: 1.050000 Total energy: -1155.479866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.479866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.107003 (E_RNA) where: Base-Base interactions energy: -643.811 where: short stacking energy: -272.611 Base-Backbone interact. energy: -0.651 local terms energy: -307.645125 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: -203.373 (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: 232 Temperature: 1.100000 Total energy: -1156.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.128291 (E_RNA) where: Base-Base interactions energy: -653.970 where: short stacking energy: -292.950 Base-Backbone interact. energy: -2.249 local terms energy: -292.909622 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -81.810 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1127.778506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.778506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.600749 (E_RNA) where: Base-Base interactions energy: -631.140 where: short stacking energy: -247.573 Base-Backbone interact. energy: -1.948 local terms energy: -289.511936 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -65.436 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: -205.178 (S_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: 232 Temperature: 1.200000 Total energy: -1084.600899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.600899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.248658 (E_RNA) where: Base-Base interactions energy: -586.133 where: short stacking energy: -225.369 Base-Backbone interact. energy: 0.662 local terms energy: -295.777218 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1039.898271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.898271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.553172 (E_RNA) where: Base-Base interactions energy: -575.462 where: short stacking energy: -225.035 Base-Backbone interact. energy: -2.616 local terms energy: -258.475033 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: -203.345 (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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1042.488609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.488609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.352974 (E_RNA) where: Base-Base interactions energy: -578.929 where: short stacking energy: -229.264 Base-Backbone interact. energy: -1.477 local terms energy: -256.947644 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1021.038889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.038889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.699231 (E_RNA) where: Base-Base interactions energy: -583.296 where: short stacking energy: -223.258 Base-Backbone interact. energy: -2.709 local terms energy: -231.693916 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: -203.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1297.144315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.144315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.344315 (E_RNA) where: Base-Base interactions energy: -752.228 where: short stacking energy: -317.819 Base-Backbone interact. energy: -1.476 local terms energy: -334.640359 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -96.614 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1274.366278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.366278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.377463 (E_RNA) where: Base-Base interactions energy: -740.465 where: short stacking energy: -300.603 Base-Backbone interact. energy: -1.019 local terms energy: -325.893432 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -67.980 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -92.949 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. 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: -1268.672035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.672035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.519122 (E_RNA) where: Base-Base interactions energy: -729.396 where: short stacking energy: -302.309 Base-Backbone interact. energy: 0.050 local terms energy: -334.173346 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -70.854 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -93.650 Dist. restrs. and SS energy: -205.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1192.187310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.187310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.283547 (E_RNA) where: Base-Base interactions energy: -691.261 where: short stacking energy: -279.120 Base-Backbone interact. energy: -1.728 local terms energy: -301.293923 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: -197.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1125.623232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.623232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.496747 (E_RNA) where: Base-Base interactions energy: -633.084 where: short stacking energy: -263.149 Base-Backbone interact. energy: -0.892 local terms energy: -286.520227 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: -205.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1138.712639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.712639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.740575 (E_RNA) where: Base-Base interactions energy: -645.379 where: short stacking energy: -264.664 Base-Backbone interact. energy: 0.298 local terms energy: -286.659380 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: -206.972 (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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1093.762445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.762445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.102000 (E_RNA) where: Base-Base interactions energy: -618.739 where: short stacking energy: -248.249 Base-Backbone interact. energy: -1.691 local terms energy: -273.672393 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: -199.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1053.342804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.342804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.191153 (E_RNA) where: Base-Base interactions energy: -597.596 where: short stacking energy: -246.247 Base-Backbone interact. energy: 1.701 local terms energy: -252.295664 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: -205.152 (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: 233 Temperature: 1.300000 Total energy: -1053.460882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.460882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.137890 (E_RNA) where: Base-Base interactions energy: -591.087 where: short stacking energy: -226.040 Base-Backbone interact. energy: -1.569 local terms energy: -257.481671 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -203.323 (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: 233 Temperature: 1.350000 Total energy: -1012.012419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.012419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.656951 (E_RNA) where: Base-Base interactions energy: -584.414 where: short stacking energy: -236.448 Base-Backbone interact. energy: -2.202 local terms energy: -222.041719 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: -203.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1316.420870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.420870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.447804 (E_RNA) where: Base-Base interactions energy: -772.441 where: short stacking energy: -321.873 Base-Backbone interact. energy: -0.888 local terms energy: -336.119209 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -74.820 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -94.096 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1278.199730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.199730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.399730 (E_RNA) where: Base-Base interactions energy: -740.545 where: short stacking energy: -305.690 Base-Backbone interact. energy: 1.144 local terms energy: -329.998581 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -69.490 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -95.432 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1262.101601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.101601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.612095 (E_RNA) where: Base-Base interactions energy: -739.592 where: short stacking energy: -297.634 Base-Backbone interact. energy: -0.624 local terms energy: -320.396668 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: -201.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1185.601386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.601386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.613950 (E_RNA) where: Base-Base interactions energy: -687.620 where: short stacking energy: -287.182 Base-Backbone interact. energy: 1.517 local terms energy: -292.511315 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1156.618103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.618103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.473335 (E_RNA) where: Base-Base interactions energy: -656.645 where: short stacking energy: -262.687 Base-Backbone interact. energy: -0.321 local terms energy: -294.508053 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -78.545 Dist. restrs. and SS energy: -205.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1124.966724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.966724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.826664 (E_RNA) where: Base-Base interactions energy: -640.523 where: short stacking energy: -265.888 Base-Backbone interact. energy: -0.276 local terms energy: -279.027788 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -76.021 Dist. restrs. and SS energy: -205.140 (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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1084.731084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.731084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.781567 (E_RNA) where: Base-Base interactions energy: -621.086 where: short stacking energy: -233.343 Base-Backbone interact. energy: -1.571 local terms energy: -255.124322 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -67.944 Dist. restrs. and SS energy: -206.950 (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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1052.458733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.458733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.656297 (E_RNA) where: Base-Base interactions energy: -591.410 where: short stacking energy: -226.102 Base-Backbone interact. energy: -0.540 local terms energy: -262.706752 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: -197.802 (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: 234 Temperature: 1.300000 Total energy: -1052.418192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.418192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.845591 (E_RNA) where: Base-Base interactions energy: -589.760 where: short stacking energy: -219.185 Base-Backbone interact. energy: -0.040 local terms energy: -261.045033 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: -201.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1017.730055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.730055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.870023 (E_RNA) where: Base-Base interactions energy: -574.707 where: short stacking energy: -244.925 Base-Backbone interact. energy: -0.988 local terms energy: -244.174622 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -63.507 Dist. restrs. and SS energy: -197.860 (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: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1304.534826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.534826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.734826 (E_RNA) where: Base-Base interactions energy: -764.767 where: short stacking energy: -328.573 Base-Backbone interact. energy: -0.122 local terms energy: -330.846021 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -101.029 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1279.880357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.880357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.719043 (E_RNA) where: Base-Base interactions energy: -741.000 where: short stacking energy: -299.297 Base-Backbone interact. energy: 0.008 local terms energy: -333.726997 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -91.047 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1255.174668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.174668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.374668 (E_RNA) where: Base-Base interactions energy: -729.729 where: short stacking energy: -285.760 Base-Backbone interact. energy: -1.991 local terms energy: -314.654943 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -90.177 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1165.631487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.631487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.453047 (E_RNA) where: Base-Base interactions energy: -658.001 where: short stacking energy: -274.219 Base-Backbone interact. energy: -0.958 local terms energy: -301.494632 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -84.930 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1175.317724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.317724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.153432 (E_RNA) where: Base-Base interactions energy: -656.711 where: short stacking energy: -274.168 Base-Backbone interact. energy: -0.432 local terms energy: -313.010581 where: bonds (distance) C4'-P energy: -61.958 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1112.502193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.502193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.115976 (E_RNA) where: Base-Base interactions energy: -625.344 where: short stacking energy: -259.759 Base-Backbone interact. energy: -0.993 local terms energy: -282.779637 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -83.600 Dist. restrs. and SS energy: -203.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1106.980877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.980877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.180877 (E_RNA) where: Base-Base interactions energy: -616.169 where: short stacking energy: -262.854 Base-Backbone interact. energy: -1.279 local terms energy: -280.733374 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -80.383 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1094.063291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.063291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.724464 (E_RNA) where: Base-Base interactions energy: -604.374 where: short stacking energy: -237.013 Base-Backbone interact. energy: -1.698 local terms energy: -284.652291 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -72.913 Dist. restrs. and SS energy: -203.339 (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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1033.447198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.447198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.074087 (E_RNA) where: Base-Base interactions energy: -590.546 where: short stacking energy: -213.009 Base-Backbone interact. energy: -1.099 local terms energy: -238.429005 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -69.958 Dist. restrs. and SS energy: -203.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1004.874452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.874452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.177657 (E_RNA) where: Base-Base interactions energy: -571.264 where: short stacking energy: -214.539 Base-Backbone interact. energy: -0.250 local terms energy: -233.663992 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: -199.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1288.764321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.764321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.789531 (E_RNA) where: Base-Base interactions energy: -739.046 where: short stacking energy: -309.517 Base-Backbone interact. energy: -1.358 local terms energy: -341.385516 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -100.352 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1279.405009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.405009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.417215 (E_RNA) where: Base-Base interactions energy: -749.376 where: short stacking energy: -313.879 Base-Backbone interact. energy: 0.130 local terms energy: -323.170919 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -95.285 Dist. restrs. and SS energy: -206.988 (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: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1285.915959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.915959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.115959 (E_RNA) where: Base-Base interactions energy: -762.194 where: short stacking energy: -302.990 Base-Backbone interact. energy: -2.070 local terms energy: -312.852357 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -95.266 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1154.483632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.483632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.379695 (E_RNA) where: Base-Base interactions energy: -636.654 where: short stacking energy: -273.556 Base-Backbone interact. energy: -0.071 local terms energy: -312.655016 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: -205.104 (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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1152.570940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.570940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.770940 (E_RNA) where: Base-Base interactions energy: -645.246 where: short stacking energy: -266.042 Base-Backbone interact. energy: -0.488 local terms energy: -298.037467 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -87.861 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1124.788593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.788593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.846157 (E_RNA) where: Base-Base interactions energy: -634.541 where: short stacking energy: -259.908 Base-Backbone interact. energy: -1.150 local terms energy: -282.154908 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -80.350 Dist. restrs. and SS energy: -206.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1086.490849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.490849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.368398 (E_RNA) where: Base-Base interactions energy: -609.653 where: short stacking energy: -229.075 Base-Backbone interact. energy: -0.251 local terms energy: -271.464445 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: -205.122 (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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1081.953929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.953929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.418991 (E_RNA) where: Base-Base interactions energy: -598.534 where: short stacking energy: -253.345 Base-Backbone interact. energy: -0.866 local terms energy: -281.019103 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: -201.535 (S_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: 236 Temperature: 1.300000 Total energy: -1011.891568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.891568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.875459 (E_RNA) where: Base-Base interactions energy: -545.499 where: short stacking energy: -219.503 Base-Backbone interact. energy: -0.679 local terms energy: -260.697318 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: -205.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -994.751985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.751985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.914876 (E_RNA) where: Base-Base interactions energy: -546.858 where: short stacking energy: -224.212 Base-Backbone interact. energy: 0.281 local terms energy: -250.338099 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -66.872 Dist. restrs. and SS energy: -197.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1295.740340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.740340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.940340 (E_RNA) where: Base-Base interactions energy: -747.849 where: short stacking energy: -311.794 Base-Backbone interact. energy: -1.345 local terms energy: -337.746033 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -71.430 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -101.065 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1291.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.521478 (E_RNA) where: Base-Base interactions energy: -747.785 where: short stacking energy: -292.462 Base-Backbone interact. energy: -1.376 local terms energy: -333.359960 where: bonds (distance) C4'-P energy: -65.046 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -91.624 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1275.442758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.442758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.253167 (E_RNA) where: Base-Base interactions energy: -766.184 where: short stacking energy: -314.009 Base-Backbone interact. energy: -1.697 local terms energy: -302.372354 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -88.495 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1175.118031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.118031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.166282 (E_RNA) where: Base-Base interactions energy: -667.095 where: short stacking energy: -280.126 Base-Backbone interact. energy: -0.416 local terms energy: -300.655386 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -87.747 Dist. restrs. and SS energy: -206.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1176.755698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.755698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.617505 (E_RNA) where: Base-Base interactions energy: -656.725 where: short stacking energy: -286.332 Base-Backbone interact. energy: -0.727 local terms energy: -314.165080 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -88.185 Dist. restrs. and SS energy: -205.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1153.264078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.264078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.089648 (E_RNA) where: Base-Base interactions energy: -659.764 where: short stacking energy: -269.220 Base-Backbone interact. energy: -1.285 local terms energy: -287.040903 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -85.621 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1113.660857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.660857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.676645 (E_RNA) where: Base-Base interactions energy: -623.070 where: short stacking energy: -251.732 Base-Backbone interact. energy: -1.407 local terms energy: -282.199911 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -68.906 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -78.017 Dist. restrs. and SS energy: -206.984 (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: 237 Temperature: 1.250000 Total energy: -1089.530327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.530327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.849587 (E_RNA) where: Base-Base interactions energy: -625.697 where: short stacking energy: -270.490 Base-Backbone interact. energy: -0.444 local terms energy: -263.708379 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: -199.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1033.422972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.422972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.573878 (E_RNA) where: Base-Base interactions energy: -573.723 where: short stacking energy: -214.272 Base-Backbone interact. energy: -0.630 local terms energy: -261.220936 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: -197.849 (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: 237 Temperature: 1.350000 Total energy: -982.528588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.528588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.204579 (E_RNA) where: Base-Base interactions energy: -548.893 where: short stacking energy: -205.665 Base-Backbone interact. energy: 2.431 local terms energy: -232.742499 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: -203.324 (S_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: 238 Temperature: 0.900000 Total energy: -1316.936504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.936504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.136504 (E_RNA) where: Base-Base interactions energy: -787.796 where: short stacking energy: -316.022 Base-Backbone interact. energy: -1.125 local terms energy: -319.216149 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -67.290 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -94.293 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1280.535812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.535812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.381687 (E_RNA) where: Base-Base interactions energy: -742.698 where: short stacking energy: -305.355 Base-Backbone interact. energy: -2.249 local terms energy: -330.433956 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -95.046 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1252.248393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.248393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.069081 (E_RNA) where: Base-Base interactions energy: -747.596 where: short stacking energy: -293.829 Base-Backbone interact. energy: 0.125 local terms energy: -299.597910 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -84.757 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1176.017244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.017244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.927545 (E_RNA) where: Base-Base interactions energy: -658.670 where: short stacking energy: -274.863 Base-Backbone interact. energy: -0.672 local terms energy: -311.584792 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -81.556 Dist. restrs. and SS energy: -205.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1126.585147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.585147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.585282 (E_RNA) where: Base-Base interactions energy: -647.455 where: short stacking energy: -258.875 Base-Backbone interact. energy: -1.094 local terms energy: -271.036667 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -78.172 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1115.115755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.115755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.984338 (E_RNA) where: Base-Base interactions energy: -612.639 where: short stacking energy: -241.795 Base-Backbone interact. energy: -0.428 local terms energy: -296.916710 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: -205.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1103.819751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.819751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.262194 (E_RNA) where: Base-Base interactions energy: -611.045 where: short stacking energy: -254.470 Base-Backbone interact. energy: 2.288 local terms energy: -295.505404 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: -199.558 (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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1079.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.639828 (E_RNA) where: Base-Base interactions energy: -588.153 where: short stacking energy: -227.836 Base-Backbone interact. energy: -1.541 local terms energy: -282.945278 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: -206.990 (S_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: 238 Temperature: 1.300000 Total energy: -1036.617514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.617514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.327930 (E_RNA) where: Base-Base interactions energy: -592.083 where: short stacking energy: -241.347 Base-Backbone interact. energy: 1.341 local terms energy: -242.586338 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: -203.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1008.028983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.028983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.511022 (E_RNA) where: Base-Base interactions energy: -544.848 where: short stacking energy: -207.432 Base-Backbone interact. energy: -0.766 local terms energy: -260.896162 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: -201.518 (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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1316.476982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.476982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.676982 (E_RNA) where: Base-Base interactions energy: -774.900 where: short stacking energy: -310.429 Base-Backbone interact. energy: -2.102 local terms energy: -330.674862 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -93.008 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1283.673803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.673803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.873803 (E_RNA) where: Base-Base interactions energy: -760.323 where: short stacking energy: -312.226 Base-Backbone interact. energy: -2.962 local terms energy: -311.588260 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -50.811 tors. eta vs tors. theta energy: -85.697 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1254.583616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.583616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.392133 (E_RNA) where: Base-Base interactions energy: -721.225 where: short stacking energy: -294.806 Base-Backbone interact. energy: -2.106 local terms energy: -326.061084 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: -205.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1161.515890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.515890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.321141 (E_RNA) where: Base-Base interactions energy: -647.738 where: short stacking energy: -280.232 Base-Backbone interact. energy: -0.909 local terms energy: -307.674303 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -82.632 Dist. restrs. and SS energy: -205.195 (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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1133.618621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.618621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.818621 (E_RNA) where: Base-Base interactions energy: -647.529 where: short stacking energy: -266.632 Base-Backbone interact. energy: -0.220 local terms energy: -277.070315 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -75.858 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1142.743384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.743384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.446680 (E_RNA) where: Base-Base interactions energy: -657.795 where: short stacking energy: -266.470 Base-Backbone interact. energy: 2.875 local terms energy: -284.527240 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -83.621 Dist. restrs. and SS energy: -203.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1119.457661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.457661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.283520 (E_RNA) where: Base-Base interactions energy: -632.537 where: short stacking energy: -244.923 Base-Backbone interact. energy: -2.165 local terms energy: -279.581746 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -76.875 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1069.235518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.235518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.339820 (E_RNA) where: Base-Base interactions energy: -621.781 where: short stacking energy: -256.522 Base-Backbone interact. energy: -1.249 local terms energy: -248.309832 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: -197.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1048.813219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.813219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.669902 (E_RNA) where: Base-Base interactions energy: -583.712 where: short stacking energy: -219.917 Base-Backbone interact. energy: -3.163 local terms energy: -256.794815 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: -205.143 (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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1004.433090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.433090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.140369 (E_RNA) where: Base-Base interactions energy: -572.897 where: short stacking energy: -233.660 Base-Backbone interact. energy: -2.586 local terms energy: -225.656982 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: -203.293 (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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1323.637339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.637339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.449319 (E_RNA) where: Base-Base interactions energy: -795.654 where: short stacking energy: -304.810 Base-Backbone interact. energy: -0.601 local terms energy: -322.194701 where: bonds (distance) C4'-P energy: -62.857 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1268.231325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.231325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.431325 (E_RNA) where: Base-Base interactions energy: -739.239 where: short stacking energy: -296.929 Base-Backbone interact. energy: -1.744 local terms energy: -318.447897 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1245.412558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.412558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.105349 (E_RNA) where: Base-Base interactions energy: -728.890 where: short stacking energy: -310.307 Base-Backbone interact. energy: -1.099 local terms energy: -312.117057 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -93.542 Dist. restrs. and SS energy: -203.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1183.241117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.241117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.067149 (E_RNA) where: Base-Base interactions energy: -669.706 where: short stacking energy: -277.329 Base-Backbone interact. energy: -2.010 local terms energy: -306.350888 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -82.546 Dist. restrs. and SS energy: -205.174 (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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1154.677310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.677310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.393830 (E_RNA) where: Base-Base interactions energy: -658.294 where: short stacking energy: -266.199 Base-Backbone interact. energy: -0.531 local terms energy: -292.568941 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -87.472 Dist. restrs. and SS energy: -203.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1137.299940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.299940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.499940 (E_RNA) where: Base-Base interactions energy: -633.327 where: short stacking energy: -251.178 Base-Backbone interact. energy: -1.758 local terms energy: -293.414173 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1074.356211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.356211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.824208 (E_RNA) where: Base-Base interactions energy: -608.639 where: short stacking energy: -259.131 Base-Backbone interact. energy: -0.408 local terms energy: -263.777827 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -73.503 Dist. restrs. and SS energy: -201.532 (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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1059.313170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.134695 (E_RNA) where: Base-Base interactions energy: -589.396 where: short stacking energy: -234.076 Base-Backbone interact. energy: 0.968 local terms energy: -265.706589 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: -205.178 (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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1044.262814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.262814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.057653 (E_RNA) where: Base-Base interactions energy: -582.492 where: short stacking energy: -230.231 Base-Backbone interact. energy: -1.072 local terms energy: -257.493445 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: -203.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1024.905325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.905325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.860114 (E_RNA) where: Base-Base interactions energy: -572.676 where: short stacking energy: -229.746 Base-Backbone interact. energy: -1.093 local terms energy: -246.091417 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: -205.045 (S_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: 241 Temperature: 0.900000 Total energy: -1323.179888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.179888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.666541 (E_RNA) where: Base-Base interactions energy: -797.744 where: short stacking energy: -301.258 Base-Backbone interact. energy: -2.360 local terms energy: -321.562616 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -90.413 Dist. restrs. and SS energy: -201.513 (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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1283.883539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.883539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.527742 (E_RNA) where: Base-Base interactions energy: -760.222 where: short stacking energy: -320.771 Base-Backbone interact. energy: -1.182 local terms energy: -319.124392 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -91.858 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1247.393154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.393154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.212551 (E_RNA) where: Base-Base interactions energy: -736.126 where: short stacking energy: -300.706 Base-Backbone interact. energy: -1.042 local terms energy: -305.045119 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -65.019 flat angles P-C4'-P energy: -48.793 tors. eta vs tors. theta energy: -83.534 Dist. restrs. and SS energy: -205.181 (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: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1166.591562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.591562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.791562 (E_RNA) where: Base-Base interactions energy: -658.211 where: short stacking energy: -274.563 Base-Backbone interact. energy: 0.554 local terms energy: -300.134948 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -81.088 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1145.314508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.314508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.318948 (E_RNA) where: Base-Base interactions energy: -645.882 where: short stacking energy: -270.849 Base-Backbone interact. energy: -1.026 local terms energy: -291.410731 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: -206.996 (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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1169.597536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.597536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.266840 (E_RNA) where: Base-Base interactions energy: -664.267 where: short stacking energy: -277.432 Base-Backbone interact. energy: -0.909 local terms energy: -301.090050 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -88.201 Dist. restrs. and SS energy: -203.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1072.402558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.402558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.098222 (E_RNA) where: Base-Base interactions energy: -600.422 where: short stacking energy: -239.743 Base-Backbone interact. energy: 1.656 local terms energy: -270.332515 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: -203.304 (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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1062.446526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.446526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.271548 (E_RNA) where: Base-Base interactions energy: -605.257 where: short stacking energy: -247.291 Base-Backbone interact. energy: -2.724 local terms energy: -249.290266 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: -205.175 (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: 241 Temperature: 1.300000 Total energy: -1045.835937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.835937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.673041 (E_RNA) where: Base-Base interactions energy: -599.245 where: short stacking energy: -245.387 Base-Backbone interact. energy: -0.688 local terms energy: -240.739755 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: -205.163 (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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -999.692032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.692032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.529257 (E_RNA) where: Base-Base interactions energy: -554.592 where: short stacking energy: -205.671 Base-Backbone interact. energy: 1.933 local terms energy: -241.869523 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: -205.163 (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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1317.731019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.731019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.755337 (E_RNA) where: Base-Base interactions energy: -782.534 where: short stacking energy: -312.824 Base-Backbone interact. energy: -2.214 local terms energy: -326.007398 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -70.592 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -92.816 Dist. restrs. and SS energy: -206.976 (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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1271.733015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.733015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.402233 (E_RNA) where: Base-Base interactions energy: -747.484 where: short stacking energy: -308.486 Base-Backbone interact. energy: -1.835 local terms energy: -319.083552 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -67.702 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -90.699 Dist. restrs. and SS energy: -203.331 (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: 242 Temperature: 1.000000 Total energy: -1260.365380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.365380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.021696 (E_RNA) where: Base-Base interactions energy: -739.981 where: short stacking energy: -303.226 Base-Backbone interact. energy: -1.244 local terms energy: -315.796666 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -99.268 Dist. restrs. and SS energy: -203.344 (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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1153.910934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.910934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.257692 (E_RNA) where: Base-Base interactions energy: -647.455 where: short stacking energy: -274.357 Base-Backbone interact. energy: -2.557 local terms energy: -304.245113 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -82.787 Dist. restrs. and SS energy: -199.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1160.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.693141 (E_RNA) where: Base-Base interactions energy: -654.746 where: short stacking energy: -256.197 Base-Backbone interact. energy: -0.427 local terms energy: -296.519325 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -79.024 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1118.445347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.445347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.116960 (E_RNA) where: Base-Base interactions energy: -625.633 where: short stacking energy: -263.264 Base-Backbone interact. energy: -0.375 local terms energy: -289.109118 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: -203.328 (S_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: -1080.847809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.847809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.879336 (E_RNA) where: Base-Base interactions energy: -606.265 where: short stacking energy: -249.939 Base-Backbone interact. energy: -2.015 local terms energy: -265.598957 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1062.029358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.029358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.860421 (E_RNA) where: Base-Base interactions energy: -604.446 where: short stacking energy: -239.170 Base-Backbone interact. energy: 0.797 local terms energy: -253.211535 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: -205.169 (S_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: 242 Temperature: 1.300000 Total energy: -1057.376075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.032618 (E_RNA) where: Base-Base interactions energy: -602.373 where: short stacking energy: -233.613 Base-Backbone interact. energy: -0.514 local terms energy: -251.145657 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -62.271 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1029.543424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.543424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.220275 (E_RNA) where: Base-Base interactions energy: -591.305 where: short stacking energy: -241.823 Base-Backbone interact. energy: 0.428 local terms energy: -235.343302 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: -203.323 (S_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: 243 Temperature: 0.900000 Total energy: -1311.557773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.557773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.757773 (E_RNA) where: Base-Base interactions energy: -764.624 where: short stacking energy: -308.623 Base-Backbone interact. energy: -1.185 local terms energy: -336.948889 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -86.799 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1298.810116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.810116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.010116 (E_RNA) where: Base-Base interactions energy: -763.557 where: short stacking energy: -317.693 Base-Backbone interact. energy: -0.772 local terms energy: -325.681263 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -97.750 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1235.211942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.211942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.214858 (E_RNA) where: Base-Base interactions energy: -710.143 where: short stacking energy: -300.547 Base-Backbone interact. energy: -1.849 local terms energy: -316.223331 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -90.818 Dist. restrs. and SS energy: -206.997 (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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1218.833124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.833124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.033124 (E_RNA) where: Base-Base interactions energy: -694.060 where: short stacking energy: -282.609 Base-Backbone interact. energy: -0.334 local terms energy: -315.639017 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -93.365 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1136.508901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.508901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.708901 (E_RNA) where: Base-Base interactions energy: -642.434 where: short stacking energy: -271.243 Base-Backbone interact. energy: -1.225 local terms energy: -284.049762 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -84.420 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1132.523719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.523719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.723719 (E_RNA) where: Base-Base interactions energy: -635.926 where: short stacking energy: -265.249 Base-Backbone interact. energy: -3.367 local terms energy: -284.430710 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -78.111 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1102.108903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.108903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.970469 (E_RNA) where: Base-Base interactions energy: -621.528 where: short stacking energy: -260.129 Base-Backbone interact. energy: -0.961 local terms energy: -274.481281 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: -205.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1088.437401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.437401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.472446 (E_RNA) where: Base-Base interactions energy: -621.577 where: short stacking energy: -256.669 Base-Backbone interact. energy: -1.391 local terms energy: -258.503604 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -77.013 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1024.953424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.953424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.966579 (E_RNA) where: Base-Base interactions energy: -582.989 where: short stacking energy: -242.238 Base-Backbone interact. energy: 0.869 local terms energy: -235.846956 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: -206.987 (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: 243 Temperature: 1.350000 Total energy: -1037.689938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.689938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.889938 (E_RNA) where: Base-Base interactions energy: -584.486 where: short stacking energy: -233.888 Base-Backbone interact. energy: -0.477 local terms energy: -243.927158 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1306.214660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.214660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.414660 (E_RNA) where: Base-Base interactions energy: -752.737 where: short stacking energy: -320.851 Base-Backbone interact. energy: -0.521 local terms energy: -344.157086 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -68.471 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -104.749 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1290.447016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.447016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.481344 (E_RNA) where: Base-Base interactions energy: -764.850 where: short stacking energy: -301.180 Base-Backbone interact. energy: -1.441 local terms energy: -317.190826 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -88.946 Dist. restrs. and SS energy: -206.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1246.018130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.018130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.652095 (E_RNA) where: Base-Base interactions energy: -733.336 where: short stacking energy: -297.270 Base-Backbone interact. energy: 4.499 local terms energy: -313.814869 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -92.085 Dist. restrs. and SS energy: -203.366 (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: 244 Temperature: 1.050000 Total energy: -1194.348034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.348034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.646437 (E_RNA) where: Base-Base interactions energy: -681.050 where: short stacking energy: -275.115 Base-Backbone interact. energy: -0.904 local terms energy: -312.692466 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -84.708 Dist. restrs. and SS energy: -199.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1123.158313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.158313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.358313 (E_RNA) where: Base-Base interactions energy: -613.845 where: short stacking energy: -266.364 Base-Backbone interact. energy: -0.362 local terms energy: -300.150848 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -50.997 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1100.179159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.179159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.379159 (E_RNA) where: Base-Base interactions energy: -615.047 where: short stacking energy: -251.277 Base-Backbone interact. energy: -0.361 local terms energy: -275.970950 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1077.126122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.126122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.975747 (E_RNA) where: Base-Base interactions energy: -598.459 where: short stacking energy: -243.239 Base-Backbone interact. energy: 0.623 local terms energy: -274.139377 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1097.687055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.687055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.344963 (E_RNA) where: Base-Base interactions energy: -623.637 where: short stacking energy: -250.843 Base-Backbone interact. energy: -0.612 local terms energy: -270.095619 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -79.525 Dist. restrs. and SS energy: -203.342 (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: 244 Temperature: 1.300000 Total energy: -1071.061230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.061230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.882005 (E_RNA) where: Base-Base interactions energy: -609.532 where: short stacking energy: -257.145 Base-Backbone interact. energy: 0.087 local terms energy: -256.437666 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -80.599 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1027.716631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.716631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.208368 (E_RNA) where: Base-Base interactions energy: -561.907 where: short stacking energy: -226.072 Base-Backbone interact. energy: -1.078 local terms energy: -263.223053 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: -201.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1302.204757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.204757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.871234 (E_RNA) where: Base-Base interactions energy: -767.426 where: short stacking energy: -319.365 Base-Backbone interact. energy: -3.123 local terms energy: -328.321972 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -92.111 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1274.674949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.674949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.015053 (E_RNA) where: Base-Base interactions energy: -749.154 where: short stacking energy: -300.821 Base-Backbone interact. energy: 0.414 local terms energy: -326.274470 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -72.271 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -97.406 Dist. restrs. and SS energy: -199.660 (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: 245 Temperature: 1.000000 Total energy: -1264.162638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.162638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.003135 (E_RNA) where: Base-Base interactions energy: -747.939 where: short stacking energy: -303.847 Base-Backbone interact. energy: 3.526 local terms energy: -314.590473 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -52.397 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: -205.160 (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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1178.773169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.773169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.973169 (E_RNA) where: Base-Base interactions energy: -665.182 where: short stacking energy: -277.270 Base-Backbone interact. energy: -1.530 local terms energy: -303.261134 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1142.665071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.665071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.678281 (E_RNA) where: Base-Base interactions energy: -632.821 where: short stacking energy: -269.628 Base-Backbone interact. energy: -0.111 local terms energy: -302.746607 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -81.167 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1110.257284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.257284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.093136 (E_RNA) where: Base-Base interactions energy: -618.734 where: short stacking energy: -255.407 Base-Backbone interact. energy: -3.589 local terms energy: -282.769367 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: -205.164 (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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1090.008101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.008101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.028357 (E_RNA) where: Base-Base interactions energy: -611.942 where: short stacking energy: -248.566 Base-Backbone interact. energy: -0.598 local terms energy: -270.487725 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -66.284 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1092.355397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.355397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.181856 (E_RNA) where: Base-Base interactions energy: -603.291 where: short stacking energy: -251.566 Base-Backbone interact. energy: -1.015 local terms energy: -282.875344 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -81.709 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1082.295071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.295071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.734520 (E_RNA) where: Base-Base interactions energy: -608.220 where: short stacking energy: -253.848 Base-Backbone interact. energy: -0.740 local terms energy: -271.774608 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -79.979 Dist. restrs. and SS energy: -201.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1044.401978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.401978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.601978 (E_RNA) where: Base-Base interactions energy: -593.602 where: short stacking energy: -236.026 Base-Backbone interact. energy: 0.348 local terms energy: -242.347774 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1307.921276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.921276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.951279 (E_RNA) where: Base-Base interactions energy: -771.411 where: short stacking energy: -304.773 Base-Backbone interact. energy: -2.252 local terms energy: -327.287966 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -94.255 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1288.206768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.206768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.860267 (E_RNA) where: Base-Base interactions energy: -758.313 where: short stacking energy: -314.036 Base-Backbone interact. energy: -3.227 local terms energy: -323.319760 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -64.108 flat angles P-C4'-P energy: -48.225 tors. eta vs tors. theta energy: -100.445 Dist. restrs. and SS energy: -203.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1278.837597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.837597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.037597 (E_RNA) where: Base-Base interactions energy: -747.961 where: short stacking energy: -305.468 Base-Backbone interact. energy: -1.339 local terms energy: -320.737797 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -89.067 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1200.844777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.844777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.850768 (E_RNA) where: Base-Base interactions energy: -689.548 where: short stacking energy: -300.694 Base-Backbone interact. energy: -1.299 local terms energy: -303.003919 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -86.362 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1172.269936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.269936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.284065 (E_RNA) where: Base-Base interactions energy: -673.420 where: short stacking energy: -261.634 Base-Backbone interact. energy: -0.994 local terms energy: -290.870127 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1100.552707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.552707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.404473 (E_RNA) where: Base-Base interactions energy: -622.466 where: short stacking energy: -254.411 Base-Backbone interact. energy: -0.566 local terms energy: -272.372660 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: -205.148 (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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1081.970445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.970445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.989895 (E_RNA) where: Base-Base interactions energy: -596.735 where: short stacking energy: -250.470 Base-Backbone interact. energy: 0.618 local terms energy: -278.872856 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -67.494 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1070.927693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.927693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.373145 (E_RNA) where: Base-Base interactions energy: -607.554 where: short stacking energy: -242.519 Base-Backbone interact. energy: 1.395 local terms energy: -263.214442 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: -201.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1077.154567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.154567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.960762 (E_RNA) where: Base-Base interactions energy: -620.929 where: short stacking energy: -251.037 Base-Backbone interact. energy: -0.697 local terms energy: -250.334401 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -73.987 Dist. restrs. and SS energy: -205.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1012.219573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.219573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.929060 (E_RNA) where: Base-Base interactions energy: -579.361 where: short stacking energy: -227.119 Base-Backbone interact. energy: 1.066 local terms energy: -230.634659 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: -203.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1300.141655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.141655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.724097 (E_RNA) where: Base-Base interactions energy: -791.187 where: short stacking energy: -328.154 Base-Backbone interact. energy: 0.584 local terms energy: -308.121152 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -94.526 Dist. restrs. and SS energy: -201.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1297.787897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.787897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.832532 (E_RNA) where: Base-Base interactions energy: -757.577 where: short stacking energy: -313.445 Base-Backbone interact. energy: -2.671 local terms energy: -330.584696 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -67.256 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -97.079 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1286.467871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.467871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.311062 (E_RNA) where: Base-Base interactions energy: -761.531 where: short stacking energy: -299.790 Base-Backbone interact. energy: 1.755 local terms energy: -321.534474 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -48.078 tors. eta vs tors. theta energy: -94.849 Dist. restrs. and SS energy: -205.157 (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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1169.814035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.814035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.014035 (E_RNA) where: Base-Base interactions energy: -664.855 where: short stacking energy: -253.247 Base-Backbone interact. energy: -1.706 local terms energy: -294.452429 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -51.493 tors. eta vs tors. theta energy: -73.348 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1184.943964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.943964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.789986 (E_RNA) where: Base-Base interactions energy: -686.802 where: short stacking energy: -304.032 Base-Backbone interact. energy: -1.718 local terms energy: -291.269255 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -87.242 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1114.812901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.812901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.012901 (E_RNA) where: Base-Base interactions energy: -648.105 where: short stacking energy: -270.460 Base-Backbone interact. energy: -1.766 local terms energy: -256.142396 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1069.833934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.833934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.485804 (E_RNA) where: Base-Base interactions energy: -602.448 where: short stacking energy: -245.075 Base-Backbone interact. energy: 0.096 local terms energy: -264.134271 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: -203.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1069.513201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.513201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.355343 (E_RNA) where: Base-Base interactions energy: -618.081 where: short stacking energy: -257.106 Base-Backbone interact. energy: 2.189 local terms energy: -248.463859 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -73.081 Dist. restrs. and SS energy: -205.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1032.529394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.529394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.174179 (E_RNA) where: Base-Base interactions energy: -576.281 where: short stacking energy: -229.351 Base-Backbone interact. energy: -0.432 local terms energy: -252.461030 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: -203.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1006.831984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.831984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.942444 (E_RNA) where: Base-Base interactions energy: -579.773 where: short stacking energy: -213.617 Base-Backbone interact. energy: 0.488 local terms energy: -229.657758 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: -197.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1320.477285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.477285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.677285 (E_RNA) where: Base-Base interactions energy: -778.243 where: short stacking energy: -313.698 Base-Backbone interact. energy: 5.517 local terms energy: -338.950530 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -63.687 flat angles C4'-P-C4' energy: -73.893 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -97.892 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1261.914789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.914789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.114789 (E_RNA) where: Base-Base interactions energy: -735.256 where: short stacking energy: -311.209 Base-Backbone interact. energy: -2.588 local terms energy: -315.270030 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -97.157 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1268.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.640582 (E_RNA) where: Base-Base interactions energy: -752.400 where: short stacking energy: -291.534 Base-Backbone interact. energy: 1.396 local terms energy: -308.636024 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -78.535 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1176.849916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.849916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.378767 (E_RNA) where: Base-Base interactions energy: -671.083 where: short stacking energy: -262.829 Base-Backbone interact. energy: -0.564 local terms energy: -303.732588 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -77.813 Dist. restrs. and SS energy: -201.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1187.656563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.656563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.473909 (E_RNA) where: Base-Base interactions energy: -676.335 where: short stacking energy: -268.276 Base-Backbone interact. energy: -3.413 local terms energy: -302.726283 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -91.198 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1116.519112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.519112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.218385 (E_RNA) where: Base-Base interactions energy: -629.166 where: short stacking energy: -241.338 Base-Backbone interact. energy: -2.875 local terms energy: -281.178038 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -69.423 Dist. restrs. and SS energy: -203.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1073.302681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.302681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.902949 (E_RNA) where: Base-Base interactions energy: -601.725 where: short stacking energy: -249.646 Base-Backbone interact. energy: -0.779 local terms energy: -269.398847 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: -201.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1053.363250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.363250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.563250 (E_RNA) where: Base-Base interactions energy: -570.210 where: short stacking energy: -230.457 Base-Backbone interact. energy: -0.603 local terms energy: -273.750402 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: -208.800 (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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1037.915611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.915611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.115611 (E_RNA) where: Base-Base interactions energy: -586.789 where: short stacking energy: -220.812 Base-Backbone interact. energy: -1.002 local terms energy: -241.323674 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1031.113034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.113034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.786947 (E_RNA) where: Base-Base interactions energy: -573.887 where: short stacking energy: -230.475 Base-Backbone interact. energy: -0.572 local terms energy: -253.327910 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: -203.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1300.307369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.307369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.348322 (E_RNA) where: Base-Base interactions energy: -755.318 where: short stacking energy: -315.400 Base-Backbone interact. energy: 5.135 local terms energy: -343.165585 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -61.907 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -54.369 tors. eta vs tors. theta energy: -102.074 Dist. restrs. and SS energy: -206.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1277.488166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.488166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.358322 (E_RNA) where: Base-Base interactions energy: -746.727 where: short stacking energy: -305.544 Base-Backbone interact. energy: -2.245 local terms energy: -323.386106 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -89.812 Dist. restrs. and SS energy: -205.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1244.701203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.701203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.901203 (E_RNA) where: Base-Base interactions energy: -721.064 where: short stacking energy: -312.450 Base-Backbone interact. energy: -1.585 local terms energy: -313.252471 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -97.915 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1216.434355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.434355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.283833 (E_RNA) where: Base-Base interactions energy: -708.142 where: short stacking energy: -302.843 Base-Backbone interact. energy: 0.940 local terms energy: -304.082224 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -67.506 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -82.086 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1166.996592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.996592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.652844 (E_RNA) where: Base-Base interactions energy: -660.945 where: short stacking energy: -278.851 Base-Backbone interact. energy: -0.888 local terms energy: -301.820638 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -86.013 Dist. restrs. and SS energy: -203.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1108.754727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.754727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.607657 (E_RNA) where: Base-Base interactions energy: -612.538 where: short stacking energy: -255.995 Base-Backbone interact. energy: -1.467 local terms energy: -289.602027 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -72.024 Dist. restrs. and SS energy: -205.147 (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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1061.017359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.017359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.853088 (E_RNA) where: Base-Base interactions energy: -591.082 where: short stacking energy: -237.473 Base-Backbone interact. energy: -0.362 local terms energy: -264.409064 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1050.255863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.255863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.961637 (E_RNA) where: Base-Base interactions energy: -561.396 where: short stacking energy: -240.370 Base-Backbone interact. energy: -0.218 local terms energy: -285.347797 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: -203.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1031.141416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.141416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.341416 (E_RNA) where: Base-Base interactions energy: -565.606 where: short stacking energy: -217.945 Base-Backbone interact. energy: -0.625 local terms energy: -256.109787 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1011.731103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.731103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.240710 (E_RNA) where: Base-Base interactions energy: -571.049 where: short stacking energy: -216.780 Base-Backbone interact. energy: -0.437 local terms energy: -238.754867 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: -201.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1301.169739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.169739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.024246 (E_RNA) where: Base-Base interactions energy: -770.345 where: short stacking energy: -305.024 Base-Backbone interact. energy: -1.170 local terms energy: -324.508708 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -87.277 Dist. restrs. and SS energy: -205.145 (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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1266.182322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.182322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.048805 (E_RNA) where: Base-Base interactions energy: -732.885 where: short stacking energy: -308.893 Base-Backbone interact. energy: -0.180 local terms energy: -327.983739 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -71.122 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -98.086 Dist. restrs. and SS energy: -205.134 (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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1230.393641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.393641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.429777 (E_RNA) where: Base-Base interactions energy: -709.491 where: short stacking energy: -288.306 Base-Backbone interact. energy: -1.967 local terms energy: -311.972066 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -67.431 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -84.177 Dist. restrs. and SS energy: -206.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1227.418006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.418006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.618006 (E_RNA) where: Base-Base interactions energy: -718.153 where: short stacking energy: -301.895 Base-Backbone interact. energy: 1.170 local terms energy: -301.635296 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -97.618 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1131.354412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.224202 (E_RNA) where: Base-Base interactions energy: -651.579 where: short stacking energy: -255.132 Base-Backbone interact. energy: 1.621 local terms energy: -276.265594 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -76.988 Dist. restrs. and SS energy: -205.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1129.791448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.791448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.991448 (E_RNA) where: Base-Base interactions energy: -648.123 where: short stacking energy: -273.427 Base-Backbone interact. energy: -0.695 local terms energy: -272.173125 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1064.302533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.302533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.161875 (E_RNA) where: Base-Base interactions energy: -589.333 where: short stacking energy: -236.852 Base-Backbone interact. energy: -0.779 local terms energy: -269.050436 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: -205.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1050.748380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.748380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.584521 (E_RNA) where: Base-Base interactions energy: -594.513 where: short stacking energy: -245.053 Base-Backbone interact. energy: -1.524 local terms energy: -249.547258 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1068.545569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.545569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.388136 (E_RNA) where: Base-Base interactions energy: -593.327 where: short stacking energy: -230.628 Base-Backbone interact. energy: -1.684 local terms energy: -268.376740 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -68.596 Dist. restrs. and SS energy: -205.157 (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: 250 Temperature: 1.350000 Total energy: -1014.733051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.733051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.933051 (E_RNA) where: Base-Base interactions energy: -571.500 where: short stacking energy: -235.386 Base-Backbone interact. energy: 3.754 local terms energy: -238.188002 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1308.055596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.092307 (E_RNA) where: Base-Base interactions energy: -771.329 where: short stacking energy: -308.244 Base-Backbone interact. energy: -1.432 local terms energy: -328.331683 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -91.451 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1285.900684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.900684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.905502 (E_RNA) where: Base-Base interactions energy: -756.967 where: short stacking energy: -318.451 Base-Backbone interact. energy: -0.343 local terms energy: -321.595142 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -98.839 Dist. restrs. and SS energy: -206.995 (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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1210.514940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.514940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.374718 (E_RNA) where: Base-Base interactions energy: -687.759 where: short stacking energy: -287.362 Base-Backbone interact. energy: 0.593 local terms energy: -318.209312 where: bonds (distance) C4'-P energy: -62.351 bonds (distance) P-C4' energy: -64.534 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -86.685 Dist. restrs. and SS energy: -205.140 (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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1185.634455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.634455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.457938 (E_RNA) where: Base-Base interactions energy: -663.579 where: short stacking energy: -260.254 Base-Backbone interact. energy: -0.494 local terms energy: -316.385685 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -85.027 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1135.866394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.866394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.350633 (E_RNA) where: Base-Base interactions energy: -651.310 where: short stacking energy: -264.611 Base-Backbone interact. energy: 0.115 local terms energy: -283.154947 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: -201.516 (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: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1109.009384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.009384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.729480 (E_RNA) where: Base-Base interactions energy: -607.067 where: short stacking energy: -259.648 Base-Backbone interact. energy: -2.264 local terms energy: -296.398506 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -68.887 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: -203.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1084.110739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.110739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.946350 (E_RNA) where: Base-Base interactions energy: -601.515 where: short stacking energy: -241.856 Base-Backbone interact. energy: -1.280 local terms energy: -276.150992 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1054.122256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.122256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.673434 (E_RNA) where: Base-Base interactions energy: -602.049 where: short stacking energy: -243.059 Base-Backbone interact. energy: -1.589 local terms energy: -253.035131 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -67.375 Dist. restrs. and SS energy: -197.449 (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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1081.236427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.236427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.245216 (E_RNA) where: Base-Base interactions energy: -609.645 where: short stacking energy: -248.607 Base-Backbone interact. energy: -0.787 local terms energy: -263.813177 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1004.424745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.424745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.062301 (E_RNA) where: Base-Base interactions energy: -552.003 where: short stacking energy: -211.691 Base-Backbone interact. energy: -1.522 local terms energy: -247.538104 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: -203.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1299.331369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.331369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.350112 (E_RNA) where: Base-Base interactions energy: -745.529 where: short stacking energy: -306.621 Base-Backbone interact. energy: 0.662 local terms energy: -347.483142 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -95.816 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1294.517592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.517592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.717592 (E_RNA) where: Base-Base interactions energy: -773.180 where: short stacking energy: -307.126 Base-Backbone interact. energy: -1.871 local terms energy: -310.667286 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -89.301 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1223.418498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.418498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.458248 (E_RNA) where: Base-Base interactions energy: -716.290 where: short stacking energy: -280.162 Base-Backbone interact. energy: -1.770 local terms energy: -298.398537 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -86.631 Dist. restrs. and SS energy: -206.960 (S_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: 252 Temperature: 1.050000 Total energy: -1204.164073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.164073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.885606 (E_RNA) where: Base-Base interactions energy: -683.010 where: short stacking energy: -279.270 Base-Backbone interact. energy: -2.501 local terms energy: -315.374908 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: -203.278 (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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1126.530337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.530337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.566647 (E_RNA) where: Base-Base interactions energy: -624.933 where: short stacking energy: -260.950 Base-Backbone interact. energy: -1.275 local terms energy: -293.358225 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -81.206 Dist. restrs. and SS energy: -206.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1130.045956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.045956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.879813 (E_RNA) where: Base-Base interactions energy: -631.021 where: short stacking energy: -256.562 Base-Backbone interact. energy: -0.957 local terms energy: -292.901861 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1069.932345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.932345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.132345 (E_RNA) where: Base-Base interactions energy: -593.319 where: short stacking energy: -229.830 Base-Backbone interact. energy: -0.101 local terms energy: -267.712365 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1037.898540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.898540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.528317 (E_RNA) where: Base-Base interactions energy: -591.990 where: short stacking energy: -228.503 Base-Backbone interact. energy: 0.461 local terms energy: -242.999382 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: -203.370 (S_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: -1044.158891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.158891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.176448 (E_RNA) where: Base-Base interactions energy: -575.187 where: short stacking energy: -223.494 Base-Backbone interact. energy: -0.943 local terms energy: -261.047226 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1044.615824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.615824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.175657 (E_RNA) where: Base-Base interactions energy: -578.570 where: short stacking energy: -250.035 Base-Backbone interact. energy: -2.065 local terms energy: -262.540351 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: -201.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1313.100681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.100681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.983531 (E_RNA) where: Base-Base interactions energy: -775.012 where: short stacking energy: -308.010 Base-Backbone interact. energy: -1.785 local terms energy: -331.187314 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -73.816 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -97.806 Dist. restrs. and SS energy: -205.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1298.635641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.635641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.679572 (E_RNA) where: Base-Base interactions energy: -775.237 where: short stacking energy: -314.039 Base-Backbone interact. energy: -0.652 local terms energy: -315.791369 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -73.235 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -93.270 Dist. restrs. and SS energy: -206.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1245.559953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.559953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.396626 (E_RNA) where: Base-Base interactions energy: -749.144 where: short stacking energy: -303.871 Base-Backbone interact. energy: -1.723 local terms energy: -289.529619 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -89.140 Dist. restrs. and SS energy: -205.163 (S_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: 253 Temperature: 1.050000 Total energy: -1197.087705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.087705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.101732 (E_RNA) where: Base-Base interactions energy: -698.218 where: short stacking energy: -279.284 Base-Backbone interact. energy: -2.095 local terms energy: -289.788276 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -83.476 Dist. restrs. and SS energy: -206.986 (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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1171.096939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.096939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.767295 (E_RNA) where: Base-Base interactions energy: -672.379 where: short stacking energy: -266.865 Base-Backbone interact. energy: -1.255 local terms energy: -294.133261 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -81.581 Dist. restrs. and SS energy: -203.330 (S_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: 253 Temperature: 1.150000 Total energy: -1093.288778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.288778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.126862 (E_RNA) where: Base-Base interactions energy: -628.685 where: short stacking energy: -246.569 Base-Backbone interact. energy: 1.454 local terms energy: -264.896725 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: -201.162 (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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1118.622988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.622988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.822988 (E_RNA) where: Base-Base interactions energy: -628.643 where: short stacking energy: -247.928 Base-Backbone interact. energy: 4.801 local terms energy: -285.980866 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1047.421991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.421991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.138739 (E_RNA) where: Base-Base interactions energy: -594.907 where: short stacking energy: -239.646 Base-Backbone interact. energy: -0.219 local terms energy: -249.012657 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -67.451 Dist. restrs. and SS energy: -203.283 (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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1037.268119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.268119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.739000 (E_RNA) where: Base-Base interactions energy: -578.668 where: short stacking energy: -224.360 Base-Backbone interact. energy: -0.819 local terms energy: -256.251948 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: -201.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1028.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.322788 (E_RNA) where: Base-Base interactions energy: -574.049 where: short stacking energy: -232.648 Base-Backbone interact. energy: -0.927 local terms energy: -248.347160 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -66.468 Dist. restrs. and SS energy: -205.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1334.283797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.283797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.293983 (E_RNA) where: Base-Base interactions energy: -777.097 where: short stacking energy: -311.922 Base-Backbone interact. energy: 0.770 local terms energy: -350.966956 where: bonds (distance) C4'-P energy: -65.739 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -68.864 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -99.548 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1291.095385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.095385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.295385 (E_RNA) where: Base-Base interactions energy: -772.389 where: short stacking energy: -322.999 Base-Backbone interact. energy: 2.137 local terms energy: -312.043021 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -69.923 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -99.994 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1264.160221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.160221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.168355 (E_RNA) where: Base-Base interactions energy: -748.062 where: short stacking energy: -303.906 Base-Backbone interact. energy: 2.499 local terms energy: -311.604787 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -92.275 Dist. restrs. and SS energy: -206.992 (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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1198.605631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.605631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.805631 (E_RNA) where: Base-Base interactions energy: -699.455 where: short stacking energy: -273.551 Base-Backbone interact. energy: -0.502 local terms energy: -289.849142 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -77.721 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1112.608854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.608854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.153598 (E_RNA) where: Base-Base interactions energy: -638.927 where: short stacking energy: -247.688 Base-Backbone interact. energy: 0.059 local terms energy: -272.285155 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: -201.455 (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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1139.238018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.238018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.055296 (E_RNA) where: Base-Base interactions energy: -638.063 where: short stacking energy: -258.062 Base-Backbone interact. energy: -1.586 local terms energy: -294.406095 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: -205.183 (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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1095.754900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.754900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.766499 (E_RNA) where: Base-Base interactions energy: -620.662 where: short stacking energy: -246.728 Base-Backbone interact. energy: -0.364 local terms energy: -267.740753 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: -206.988 (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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1048.974808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.974808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.982744 (E_RNA) where: Base-Base interactions energy: -564.526 where: short stacking energy: -222.886 Base-Backbone interact. energy: -0.726 local terms energy: -276.731548 where: bonds (distance) C4'-P energy: -58.959 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: -206.992 (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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1059.809554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.809554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.252802 (E_RNA) where: Base-Base interactions energy: -607.069 where: short stacking energy: -243.345 Base-Backbone interact. energy: -0.738 local terms energy: -250.445688 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: -201.557 (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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1027.554332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.554332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.470013 (E_RNA) where: Base-Base interactions energy: -555.519 where: short stacking energy: -217.187 Base-Backbone interact. energy: -0.443 local terms energy: -266.508200 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: -205.084 (S_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: 255 Temperature: 0.900000 Total energy: -1328.861936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.861936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.691610 (E_RNA) where: Base-Base interactions energy: -790.244 where: short stacking energy: -320.651 Base-Backbone interact. energy: -0.193 local terms energy: -333.254192 where: bonds (distance) C4'-P energy: -60.359 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -96.654 Dist. restrs. and SS energy: -205.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1272.278909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.278909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.784608 (E_RNA) where: Base-Base interactions energy: -742.725 where: short stacking energy: -310.334 Base-Backbone interact. energy: -0.941 local terms energy: -327.118258 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -96.553 Dist. restrs. and SS energy: -201.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1258.711328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.711328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.572287 (E_RNA) where: Base-Base interactions energy: -752.102 where: short stacking energy: -298.141 Base-Backbone interact. energy: -2.377 local terms energy: -299.093343 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -86.133 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1200.753471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.753471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.953471 (E_RNA) where: Base-Base interactions energy: -684.596 where: short stacking energy: -266.401 Base-Backbone interact. energy: -0.199 local terms energy: -307.158648 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -83.918 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1132.481048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.481048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.505249 (E_RNA) where: Base-Base interactions energy: -632.512 where: short stacking energy: -258.885 Base-Backbone interact. energy: -0.549 local terms energy: -292.444523 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -64.555 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: -206.976 (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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1148.208842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.208842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.028245 (E_RNA) where: Base-Base interactions energy: -652.615 where: short stacking energy: -252.202 Base-Backbone interact. energy: -2.744 local terms energy: -287.668987 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -83.470 Dist. restrs. and SS energy: -205.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1108.958070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.958070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.688271 (E_RNA) where: Base-Base interactions energy: -631.994 where: short stacking energy: -256.420 Base-Backbone interact. energy: -0.769 local terms energy: -272.925432 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: -203.270 (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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1037.157207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.157207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.671427 (E_RNA) where: Base-Base interactions energy: -606.438 where: short stacking energy: -239.368 Base-Backbone interact. energy: 2.141 local terms energy: -231.374694 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: -201.486 (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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1070.367902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.367902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.202864 (E_RNA) where: Base-Base interactions energy: -603.544 where: short stacking energy: -241.048 Base-Backbone interact. energy: -0.677 local terms energy: -260.982271 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: -205.165 (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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1018.250034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.250034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.327347 (E_RNA) where: Base-Base interactions energy: -562.325 where: short stacking energy: -225.839 Base-Backbone interact. energy: 0.979 local terms energy: -258.980934 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: -197.923 (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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1325.275272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.275272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.475272 (E_RNA) where: Base-Base interactions energy: -785.099 where: short stacking energy: -318.667 Base-Backbone interact. energy: -0.877 local terms energy: -330.499160 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -97.619 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1264.248366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.248366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.448366 (E_RNA) where: Base-Base interactions energy: -727.959 where: short stacking energy: -301.828 Base-Backbone interact. energy: 1.309 local terms energy: -328.798611 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -94.185 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1250.014957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.014957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.699958 (E_RNA) where: Base-Base interactions energy: -744.369 where: short stacking energy: -299.793 Base-Backbone interact. energy: -1.119 local terms energy: -301.212064 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -91.869 Dist. restrs. and SS energy: -203.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1211.220055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.220055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.420055 (E_RNA) where: Base-Base interactions energy: -703.206 where: short stacking energy: -273.284 Base-Backbone interact. energy: -3.878 local terms energy: -295.335866 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -76.953 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1182.326870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.326870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.196084 (E_RNA) where: Base-Base interactions energy: -692.040 where: short stacking energy: -275.190 Base-Backbone interact. energy: -1.340 local terms energy: -283.816550 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: -205.131 (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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1107.343891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.343891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.185279 (E_RNA) where: Base-Base interactions energy: -625.194 where: short stacking energy: -242.269 Base-Backbone interact. energy: -1.608 local terms energy: -275.383979 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1047.171480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.171480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.904073 (E_RNA) where: Base-Base interactions energy: -589.319 where: short stacking energy: -234.058 Base-Backbone interact. energy: -1.447 local terms energy: -253.138827 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: -203.267 (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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1086.587998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.587998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.787998 (E_RNA) where: Base-Base interactions energy: -597.917 where: short stacking energy: -240.487 Base-Backbone interact. energy: 4.010 local terms energy: -283.880557 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -71.916 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1032.931517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.931517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.210413 (E_RNA) where: Base-Base interactions energy: -588.481 where: short stacking energy: -240.788 Base-Backbone interact. energy: -1.511 local terms energy: -243.217470 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: -199.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1020.250114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.250114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.726208 (E_RNA) where: Base-Base interactions energy: -572.589 where: short stacking energy: -218.776 Base-Backbone interact. energy: -0.598 local terms energy: -245.539668 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: -201.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1322.735725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.735725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.753246 (E_RNA) where: Base-Base interactions energy: -776.296 where: short stacking energy: -310.064 Base-Backbone interact. energy: -2.005 local terms energy: -337.452709 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -71.462 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -94.295 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1280.859480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.859480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.877523 (E_RNA) where: Base-Base interactions energy: -747.706 where: short stacking energy: -302.076 Base-Backbone interact. energy: 0.663 local terms energy: -326.833845 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -96.979 Dist. restrs. and SS energy: -206.982 (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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1273.261801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.261801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.275044 (E_RNA) where: Base-Base interactions energy: -736.955 where: short stacking energy: -301.104 Base-Backbone interact. energy: -1.084 local terms energy: -328.235383 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -73.417 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -93.017 Dist. restrs. and SS energy: -206.987 (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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1251.696187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.696187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.541959 (E_RNA) where: Base-Base interactions energy: -745.360 where: short stacking energy: -304.330 Base-Backbone interact. energy: -0.568 local terms energy: -300.613154 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -87.998 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1156.597829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.597829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.613524 (E_RNA) where: Base-Base interactions energy: -662.335 where: short stacking energy: -260.643 Base-Backbone interact. energy: -1.071 local terms energy: -286.208309 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -79.502 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1117.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.821320 (E_RNA) where: Base-Base interactions energy: -634.077 where: short stacking energy: -259.566 Base-Backbone interact. energy: -0.536 local terms energy: -278.208070 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -77.358 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1058.337320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.337320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.243012 (E_RNA) where: Base-Base interactions energy: -587.476 where: short stacking energy: -247.898 Base-Backbone interact. energy: -0.272 local terms energy: -265.494288 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: -205.094 (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: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1101.954653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.954653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.154653 (E_RNA) where: Base-Base interactions energy: -599.107 where: short stacking energy: -235.473 Base-Backbone interact. energy: -1.291 local terms energy: -292.756121 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -50.716 tors. eta vs tors. theta energy: -70.463 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1035.017827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.017827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.035723 (E_RNA) where: Base-Base interactions energy: -576.862 where: short stacking energy: -213.757 Base-Backbone interact. energy: -0.139 local terms energy: -251.034894 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1032.958827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.958827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.781504 (E_RNA) where: Base-Base interactions energy: -561.115 where: short stacking energy: -217.176 Base-Backbone interact. energy: -0.641 local terms energy: -266.025985 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: -205.177 (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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1313.809579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.809579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.832287 (E_RNA) where: Base-Base interactions energy: -766.015 where: short stacking energy: -304.936 Base-Backbone interact. energy: -1.357 local terms energy: -339.459599 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -94.968 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1277.837219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.837219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.037219 (E_RNA) where: Base-Base interactions energy: -747.518 where: short stacking energy: -286.071 Base-Backbone interact. energy: -1.697 local terms energy: -319.822204 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -88.360 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1235.522880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.522880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.722880 (E_RNA) where: Base-Base interactions energy: -706.227 where: short stacking energy: -295.027 Base-Backbone interact. energy: -0.359 local terms energy: -320.136645 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -88.969 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1238.614061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.614061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.626614 (E_RNA) where: Base-Base interactions energy: -737.981 where: short stacking energy: -307.997 Base-Backbone interact. energy: 0.203 local terms energy: -293.848401 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -90.450 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1129.330264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.330264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.985680 (E_RNA) where: Base-Base interactions energy: -631.812 where: short stacking energy: -267.792 Base-Backbone interact. energy: -0.483 local terms energy: -293.690559 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -64.824 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: -203.345 (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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1141.702317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.702317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.523291 (E_RNA) where: Base-Base interactions energy: -661.247 where: short stacking energy: -267.716 Base-Backbone interact. energy: -4.140 local terms energy: -271.136191 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -77.333 Dist. restrs. and SS energy: -205.179 (S_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: 258 Temperature: 1.200000 Total energy: -1120.769717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.769717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.457792 (E_RNA) where: Base-Base interactions energy: -642.012 where: short stacking energy: -265.527 Base-Backbone interact. energy: -1.277 local terms energy: -274.168789 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: -203.312 (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: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1052.179249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.179249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.180930 (E_RNA) where: Base-Base interactions energy: -582.440 where: short stacking energy: -223.591 Base-Backbone interact. energy: -0.583 local terms energy: -262.158444 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: -206.998 (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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1049.567137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.567137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.195108 (E_RNA) where: Base-Base interactions energy: -600.793 where: short stacking energy: -231.330 Base-Backbone interact. energy: 1.073 local terms energy: -246.475360 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: -203.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1019.057128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.057128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.257128 (E_RNA) where: Base-Base interactions energy: -580.533 where: short stacking energy: -225.367 Base-Backbone interact. energy: 0.677 local terms energy: -230.401176 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1323.214943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.214943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.030516 (E_RNA) where: Base-Base interactions energy: -781.353 where: short stacking energy: -322.140 Base-Backbone interact. energy: -1.654 local terms energy: -335.023494 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -74.607 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -92.912 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1296.030702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.030702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.045623 (E_RNA) where: Base-Base interactions energy: -760.163 where: short stacking energy: -310.601 Base-Backbone interact. energy: 1.039 local terms energy: -329.922312 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -100.156 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1247.348818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.348818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.086988 (E_RNA) where: Base-Base interactions energy: -730.180 where: short stacking energy: -306.911 Base-Backbone interact. energy: -0.300 local terms energy: -313.606956 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -70.818 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -83.338 Dist. restrs. and SS energy: -203.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1225.966562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.966562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.977170 (E_RNA) where: Base-Base interactions energy: -705.746 where: short stacking energy: -284.714 Base-Backbone interact. energy: -1.908 local terms energy: -311.322463 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -88.273 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1130.012697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.012697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.076718 (E_RNA) where: Base-Base interactions energy: -643.483 where: short stacking energy: -274.548 Base-Backbone interact. energy: -0.850 local terms energy: -278.743817 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -82.007 Dist. restrs. and SS energy: -206.936 (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: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1179.048513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.048513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.248513 (E_RNA) where: Base-Base interactions energy: -675.174 where: short stacking energy: -280.294 Base-Backbone interact. energy: -0.044 local terms energy: -295.030968 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -69.118 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1147.687874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.687874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.854683 (E_RNA) where: Base-Base interactions energy: -655.068 where: short stacking energy: -275.257 Base-Backbone interact. energy: -1.387 local terms energy: -293.399212 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: -197.833 (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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1060.723714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.723714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.359329 (E_RNA) where: Base-Base interactions energy: -594.072 where: short stacking energy: -232.192 Base-Backbone interact. energy: -1.290 local terms energy: -261.997954 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: -203.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1031.135103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.135103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.554987 (E_RNA) where: Base-Base interactions energy: -570.305 where: short stacking energy: -225.232 Base-Backbone interact. energy: 1.761 local terms energy: -261.010623 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -58.686 Dist. restrs. and SS energy: -201.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1015.569950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.569950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.386357 (E_RNA) where: Base-Base interactions energy: -572.332 where: short stacking energy: -227.563 Base-Backbone interact. energy: -0.811 local terms energy: -237.242956 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: -205.184 (S_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: 260 Temperature: 0.900000 Total energy: -1330.245398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.445398 (E_RNA) where: Base-Base interactions energy: -790.666 where: short stacking energy: -301.754 Base-Backbone interact. energy: -0.619 local terms energy: -330.160702 where: bonds (distance) C4'-P energy: -65.151 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -71.322 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -92.917 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1291.942980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.942980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.787450 (E_RNA) where: Base-Base interactions energy: -756.216 where: short stacking energy: -326.153 Base-Backbone interact. energy: 0.960 local terms energy: -331.531379 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -69.626 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -95.615 Dist. restrs. and SS energy: -205.156 (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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1251.671316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.671316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.677595 (E_RNA) where: Base-Base interactions energy: -721.846 where: short stacking energy: -295.313 Base-Backbone interact. energy: -0.144 local terms energy: -322.688020 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: -206.994 (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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1250.602186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.602186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.609223 (E_RNA) where: Base-Base interactions energy: -749.254 where: short stacking energy: -309.746 Base-Backbone interact. energy: 1.306 local terms energy: -295.661593 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -94.326 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1142.264834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.264834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.112573 (E_RNA) where: Base-Base interactions energy: -646.417 where: short stacking energy: -260.851 Base-Backbone interact. energy: -2.384 local terms energy: -288.311442 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: -205.152 (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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1115.309829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.309829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.176328 (E_RNA) where: Base-Base interactions energy: -643.871 where: short stacking energy: -251.810 Base-Backbone interact. energy: -1.028 local terms energy: -265.277099 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: -205.134 (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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1067.970278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.970278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.649345 (E_RNA) where: Base-Base interactions energy: -586.053 where: short stacking energy: -233.650 Base-Backbone interact. energy: 0.577 local terms energy: -279.173291 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -68.000 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: -203.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1094.016441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.016441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.861037 (E_RNA) where: Base-Base interactions energy: -601.636 where: short stacking energy: -256.388 Base-Backbone interact. energy: -0.641 local terms energy: -286.583749 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: -205.155 (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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1012.873545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.873545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.892381 (E_RNA) where: Base-Base interactions energy: -557.167 where: short stacking energy: -234.550 Base-Backbone interact. energy: 0.794 local terms energy: -249.519695 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. 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: -996.784474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.784474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.419347 (E_RNA) where: Base-Base interactions energy: -559.058 where: short stacking energy: -213.777 Base-Backbone interact. energy: -0.768 local terms energy: -233.593930 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: -203.365 (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: 261 Temperature: 0.900000 Total energy: -1333.724188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.724188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.543721 (E_RNA) where: Base-Base interactions energy: -796.672 where: short stacking energy: -312.944 Base-Backbone interact. energy: -3.018 local terms energy: -328.853697 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -68.264 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -97.707 Dist. restrs. and SS energy: -205.180 (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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1262.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.119171 (E_RNA) where: Base-Base interactions energy: -738.885 where: short stacking energy: -296.119 Base-Backbone interact. energy: 0.012 local terms energy: -316.246244 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -84.221 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1239.665078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.665078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.673471 (E_RNA) where: Base-Base interactions energy: -711.289 where: short stacking energy: -291.493 Base-Backbone interact. energy: -1.118 local terms energy: -320.266632 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -67.290 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -92.129 Dist. restrs. and SS energy: -206.992 (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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1230.831505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.831505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.307110 (E_RNA) where: Base-Base interactions energy: -730.721 where: short stacking energy: -305.474 Base-Backbone interact. energy: -0.591 local terms energy: -297.995675 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -97.676 Dist. restrs. and SS energy: -201.524 (S_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: 261 Temperature: 1.100000 Total energy: -1144.268950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.268950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.339794 (E_RNA) where: Base-Base interactions energy: -630.113 where: short stacking energy: -271.029 Base-Backbone interact. energy: -0.412 local terms energy: -306.814423 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: -206.929 (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: 261 Temperature: 1.150000 Total energy: -1096.971969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.971969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.818347 (E_RNA) where: Base-Base interactions energy: -643.241 where: short stacking energy: -257.189 Base-Backbone interact. energy: -0.527 local terms energy: -248.050331 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1090.025833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.025833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.225833 (E_RNA) where: Base-Base interactions energy: -594.968 where: short stacking energy: -249.465 Base-Backbone interact. energy: -0.514 local terms energy: -285.743223 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1028.981352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.981352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.081890 (E_RNA) where: Base-Base interactions energy: -574.985 where: short stacking energy: -224.013 Base-Backbone interact. energy: -0.595 local terms energy: -255.501274 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -61.812 Dist. restrs. and SS energy: -197.899 (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: 261 Temperature: 1.300000 Total energy: -1086.911949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.911949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.934587 (E_RNA) where: Base-Base interactions energy: -612.249 where: short stacking energy: -245.809 Base-Backbone interact. energy: -0.482 local terms energy: -267.203751 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: -206.977 (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: 261 Temperature: 1.350000 Total energy: -1007.486832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.486832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.193423 (E_RNA) where: Base-Base interactions energy: -548.156 where: short stacking energy: -210.745 Base-Backbone interact. energy: 0.222 local terms energy: -256.259301 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: -203.293 (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: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1313.358861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.358861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.206308 (E_RNA) where: Base-Base interactions energy: -774.557 where: short stacking energy: -304.396 Base-Backbone interact. energy: -0.599 local terms energy: -333.050488 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -76.255 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -96.747 Dist. restrs. and SS energy: -205.153 (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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1288.312779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.312779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.188103 (E_RNA) where: Base-Base interactions energy: -741.689 where: short stacking energy: -294.782 Base-Backbone interact. energy: -0.162 local terms energy: -341.336914 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -93.697 Dist. restrs. and SS energy: -205.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1253.418585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.418585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.227085 (E_RNA) where: Base-Base interactions energy: -730.474 where: short stacking energy: -303.576 Base-Backbone interact. energy: 0.058 local terms energy: -317.810621 where: bonds (distance) C4'-P energy: -59.259 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -93.807 Dist. restrs. and SS energy: -205.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1206.201428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.201428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.629611 (E_RNA) where: Base-Base interactions energy: -711.778 where: short stacking energy: -292.331 Base-Backbone interact. energy: -1.488 local terms energy: -291.363237 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -86.533 Dist. restrs. and SS energy: -201.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1132.354568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.354568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.554568 (E_RNA) where: Base-Base interactions energy: -613.368 where: short stacking energy: -258.052 Base-Backbone interact. energy: 0.028 local terms energy: -310.214423 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -84.951 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1081.559607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.559607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.759607 (E_RNA) where: Base-Base interactions energy: -617.720 where: short stacking energy: -246.315 Base-Backbone interact. energy: 0.978 local terms energy: -256.018512 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1072.547921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.547921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.747921 (E_RNA) where: Base-Base interactions energy: -612.729 where: short stacking energy: -243.887 Base-Backbone interact. energy: -1.799 local terms energy: -249.219996 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -42.720 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1052.929752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.929752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.632956 (E_RNA) where: Base-Base interactions energy: -598.352 where: short stacking energy: -247.737 Base-Backbone interact. energy: 0.985 local terms energy: -252.265922 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -76.939 Dist. restrs. and SS energy: -203.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1053.777655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.777655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.447539 (E_RNA) where: Base-Base interactions energy: -595.779 where: short stacking energy: -229.958 Base-Backbone interact. energy: -1.222 local terms energy: -253.446463 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1006.330359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.330359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.018567 (E_RNA) where: Base-Base interactions energy: -579.763 where: short stacking energy: -238.716 Base-Backbone interact. energy: -0.899 local terms energy: -222.356785 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: -203.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1315.190157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.190157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.390157 (E_RNA) where: Base-Base interactions energy: -789.561 where: short stacking energy: -319.294 Base-Backbone interact. energy: -0.790 local terms energy: -316.039392 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -64.351 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -91.430 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1314.538449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.538449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.738449 (E_RNA) where: Base-Base interactions energy: -757.334 where: short stacking energy: -311.211 Base-Backbone interact. energy: -0.794 local terms energy: -347.610406 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -99.606 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1247.129229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.129229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.329229 (E_RNA) where: Base-Base interactions energy: -723.504 where: short stacking energy: -279.779 Base-Backbone interact. energy: 0.537 local terms energy: -315.362941 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -90.221 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1212.073810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.073810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.098421 (E_RNA) where: Base-Base interactions energy: -693.950 where: short stacking energy: -282.672 Base-Backbone interact. energy: -1.588 local terms energy: -309.560254 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -86.268 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1135.555444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.555444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.842784 (E_RNA) where: Base-Base interactions energy: -648.952 where: short stacking energy: -283.689 Base-Backbone interact. energy: -0.264 local terms energy: -286.627491 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -83.301 Dist. restrs. and SS energy: -199.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1101.092430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.092430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.255303 (E_RNA) where: Base-Base interactions energy: -627.915 where: short stacking energy: -255.891 Base-Backbone interact. energy: -1.535 local terms energy: -273.805317 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: -197.837 (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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1068.243214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.243214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.085977 (E_RNA) where: Base-Base interactions energy: -598.328 where: short stacking energy: -239.780 Base-Backbone interact. energy: -2.351 local terms energy: -262.407378 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1038.614535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.614535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.478472 (E_RNA) where: Base-Base interactions energy: -602.585 where: short stacking energy: -241.598 Base-Backbone interact. energy: -0.005 local terms energy: -230.888026 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1042.832173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.832173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.698762 (E_RNA) where: Base-Base interactions energy: -590.260 where: short stacking energy: -234.584 Base-Backbone interact. energy: -0.768 local terms energy: -246.670645 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: -205.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1007.113853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.113853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.126450 (E_RNA) where: Base-Base interactions energy: -561.517 where: short stacking energy: -232.175 Base-Backbone interact. energy: 0.860 local terms energy: -239.469937 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: -206.987 (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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1309.244113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.244113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.261389 (E_RNA) where: Base-Base interactions energy: -780.692 where: short stacking energy: -307.693 Base-Backbone interact. energy: 2.803 local terms energy: -324.371945 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -95.489 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1292.287560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.287560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.487560 (E_RNA) where: Base-Base interactions energy: -753.305 where: short stacking energy: -307.234 Base-Backbone interact. energy: -0.580 local terms energy: -329.602219 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -98.570 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1229.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.552275 (E_RNA) where: Base-Base interactions energy: -718.833 where: short stacking energy: -299.198 Base-Backbone interact. energy: -2.665 local terms energy: -299.054509 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -88.144 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1232.385109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.385109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.585109 (E_RNA) where: Base-Base interactions energy: -717.636 where: short stacking energy: -282.000 Base-Backbone interact. energy: -0.279 local terms energy: -305.670224 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -88.433 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1130.052603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.052603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.081020 (E_RNA) where: Base-Base interactions energy: -638.450 where: short stacking energy: -267.246 Base-Backbone interact. energy: -0.330 local terms energy: -284.300725 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -75.595 Dist. restrs. and SS energy: -206.972 (S_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: 264 Temperature: 1.150000 Total energy: -1101.896024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.896024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.096024 (E_RNA) where: Base-Base interactions energy: -615.625 where: short stacking energy: -251.232 Base-Backbone interact. energy: -0.964 local terms energy: -276.507314 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1075.113664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.113664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.137132 (E_RNA) where: Base-Base interactions energy: -599.643 where: short stacking energy: -246.801 Base-Backbone interact. energy: -1.271 local terms energy: -267.223460 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: -206.977 (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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1063.518177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.518177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.356141 (E_RNA) where: Base-Base interactions energy: -607.522 where: short stacking energy: -254.269 Base-Backbone interact. energy: -0.372 local terms energy: -250.463004 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: -205.162 (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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1047.125828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.125828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.977712 (E_RNA) where: Base-Base interactions energy: -592.408 where: short stacking energy: -245.722 Base-Backbone interact. energy: -0.611 local terms energy: -248.957999 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: -205.148 (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: 264 Temperature: 1.350000 Total energy: -1025.099296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.099296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.835125 (E_RNA) where: Base-Base interactions energy: -586.161 where: short stacking energy: -229.650 Base-Backbone interact. energy: 2.246 local terms energy: -237.920170 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: -203.264 (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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1322.098629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.098629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.938456 (E_RNA) where: Base-Base interactions energy: -777.405 where: short stacking energy: -300.549 Base-Backbone interact. energy: -1.967 local terms energy: -337.566716 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -73.838 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -91.540 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1255.454060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.454060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.654060 (E_RNA) where: Base-Base interactions energy: -721.342 where: short stacking energy: -282.502 Base-Backbone interact. energy: -1.058 local terms energy: -324.254100 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -90.427 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1249.865293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.865293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.065293 (E_RNA) where: Base-Base interactions energy: -724.195 where: short stacking energy: -291.636 Base-Backbone interact. energy: 1.076 local terms energy: -317.946501 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -94.985 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1238.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.000946 (E_RNA) where: Base-Base interactions energy: -732.721 where: short stacking energy: -298.460 Base-Backbone interact. energy: 3.449 local terms energy: -300.728890 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -85.180 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1144.070134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.070134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.074165 (E_RNA) where: Base-Base interactions energy: -656.860 where: short stacking energy: -263.353 Base-Backbone interact. energy: -1.404 local terms energy: -278.809852 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -81.697 Dist. restrs. and SS energy: -206.996 (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: 265 Temperature: 1.150000 Total energy: -1100.983299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.983299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.660702 (E_RNA) where: Base-Base interactions energy: -642.118 where: short stacking energy: -255.030 Base-Backbone interact. energy: -0.558 local terms energy: -254.984916 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -68.509 Dist. restrs. and SS energy: -203.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1111.775349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.775349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.413759 (E_RNA) where: Base-Base interactions energy: -618.876 where: short stacking energy: -273.025 Base-Backbone interact. energy: 1.565 local terms energy: -291.102322 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -80.434 Dist. restrs. and SS energy: -203.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1081.520029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.520029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.275477 (E_RNA) where: Base-Base interactions energy: -590.674 where: short stacking energy: -252.094 Base-Backbone interact. energy: -0.481 local terms energy: -287.120260 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -65.049 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: -203.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1067.836148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.836148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.692521 (E_RNA) where: Base-Base interactions energy: -601.336 where: short stacking energy: -250.859 Base-Backbone interact. energy: -0.906 local terms energy: -260.450676 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: -205.144 (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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1024.857566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.857566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.528885 (E_RNA) where: Base-Base interactions energy: -584.014 where: short stacking energy: -229.401 Base-Backbone interact. energy: -0.815 local terms energy: -236.699933 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -64.501 Dist. restrs. and SS energy: -203.329 (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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1310.625539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.625539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.825539 (E_RNA) where: Base-Base interactions energy: -774.173 where: short stacking energy: -300.435 Base-Backbone interact. energy: -1.904 local terms energy: -325.748755 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -92.779 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1246.236158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.236158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.436158 (E_RNA) where: Base-Base interactions energy: -722.789 where: short stacking energy: -296.996 Base-Backbone interact. energy: -1.305 local terms energy: -313.342045 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -69.802 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -83.490 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1233.289635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.289635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.489635 (E_RNA) where: Base-Base interactions energy: -714.056 where: short stacking energy: -281.982 Base-Backbone interact. energy: -1.715 local terms energy: -308.719199 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -89.235 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1230.206138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.206138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.406138 (E_RNA) where: Base-Base interactions energy: -713.802 where: short stacking energy: -291.039 Base-Backbone interact. energy: -2.464 local terms energy: -305.139700 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -83.841 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1139.458088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.458088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.296506 (E_RNA) where: Base-Base interactions energy: -652.371 where: short stacking energy: -269.135 Base-Backbone interact. energy: -0.911 local terms energy: -281.014753 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -79.288 Dist. restrs. and SS energy: -205.162 (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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1115.275551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.275551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.245331 (E_RNA) where: Base-Base interactions energy: -620.853 where: short stacking energy: -257.071 Base-Backbone interact. energy: -1.726 local terms energy: -296.666171 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: -196.030 (S_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: 266 Temperature: 1.200000 Total energy: -1072.495409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.495409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.151464 (E_RNA) where: Base-Base interactions energy: -583.997 where: short stacking energy: -238.445 Base-Backbone interact. energy: -0.548 local terms energy: -284.606971 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -65.714 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: -203.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1075.334444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.334444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.960598 (E_RNA) where: Base-Base interactions energy: -621.130 where: short stacking energy: -234.910 Base-Backbone interact. energy: 0.247 local terms energy: -251.077490 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: -203.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1031.909387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.909387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.580359 (E_RNA) where: Base-Base interactions energy: -569.594 where: short stacking energy: -229.281 Base-Backbone interact. energy: -1.378 local terms energy: -257.608956 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -66.829 Dist. restrs. and SS energy: -203.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -991.120626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.120626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.743386 (E_RNA) where: Base-Base interactions energy: -541.403 where: short stacking energy: -211.739 Base-Backbone interact. energy: 2.218 local terms energy: -248.558287 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: -203.377 (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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1324.670118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.670118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.670356 (E_RNA) where: Base-Base interactions energy: -782.939 where: short stacking energy: -315.772 Base-Backbone interact. energy: -2.524 local terms energy: -332.207370 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -95.555 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1269.408852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.408852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.256145 (E_RNA) where: Base-Base interactions energy: -750.415 where: short stacking energy: -296.044 Base-Backbone interact. energy: -0.420 local terms energy: -313.421790 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -92.507 Dist. restrs. and SS energy: -205.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1249.934701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.934701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.553555 (E_RNA) where: Base-Base interactions energy: -721.032 where: short stacking energy: -292.025 Base-Backbone interact. energy: -0.923 local terms energy: -324.599069 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -63.530 flat angles C4'-P-C4' energy: -69.719 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -93.195 Dist. restrs. and SS energy: -203.381 (S_DIST_RNA) chem. 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: -1245.524021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.524021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.350707 (E_RNA) where: Base-Base interactions energy: -735.557 where: short stacking energy: -303.962 Base-Backbone interact. energy: 0.127 local terms energy: -304.920818 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -95.494 Dist. restrs. and SS energy: -205.173 (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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1154.017439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.017439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.866690 (E_RNA) where: Base-Base interactions energy: -643.804 where: short stacking energy: -279.397 Base-Backbone interact. energy: -1.958 local terms energy: -303.103782 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -44.927 tors. eta vs tors. theta energy: -85.422 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1114.231143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.231143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.909862 (E_RNA) where: Base-Base interactions energy: -627.847 where: short stacking energy: -265.452 Base-Backbone interact. energy: 0.197 local terms energy: -283.260001 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -81.510 Dist. restrs. and SS energy: -203.321 (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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1087.535516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.535516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.387435 (E_RNA) where: Base-Base interactions energy: -600.516 where: short stacking energy: -244.032 Base-Backbone interact. energy: -0.083 local terms energy: -281.788014 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -73.530 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1056.915151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.915151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.115151 (E_RNA) where: Base-Base interactions energy: -583.800 where: short stacking energy: -227.559 Base-Backbone interact. energy: -1.277 local terms energy: -263.038691 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1082.328142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.328142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.045247 (E_RNA) where: Base-Base interactions energy: -597.727 where: short stacking energy: -237.025 Base-Backbone interact. energy: -1.621 local terms energy: -279.697573 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: -203.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1002.930239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.930239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.398355 (E_RNA) where: Base-Base interactions energy: -561.059 where: short stacking energy: -213.621 Base-Backbone interact. energy: 0.052 local terms energy: -240.391406 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: -201.532 (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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1325.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.481115 (E_RNA) where: Base-Base interactions energy: -774.688 where: short stacking energy: -297.728 Base-Backbone interact. energy: 0.664 local terms energy: -344.457484 where: bonds (distance) C4'-P energy: -65.419 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -93.182 Dist. restrs. and SS energy: -206.996 (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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1252.223647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.223647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.911873 (E_RNA) where: Base-Base interactions energy: -726.806 where: short stacking energy: -290.117 Base-Backbone interact. energy: -0.306 local terms energy: -321.799591 where: bonds (distance) C4'-P energy: -60.959 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -92.229 Dist. restrs. and SS energy: -203.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1221.255621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.255621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.455621 (E_RNA) where: Base-Base interactions energy: -707.329 where: short stacking energy: -287.453 Base-Backbone interact. energy: -0.002 local terms energy: -305.124711 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -86.158 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1228.301641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.301641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.501641 (E_RNA) where: Base-Base interactions energy: -717.640 where: short stacking energy: -299.372 Base-Backbone interact. energy: -1.191 local terms energy: -300.670640 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -87.992 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1178.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.303640 (E_RNA) where: Base-Base interactions energy: -670.811 where: short stacking energy: -277.722 Base-Backbone interact. energy: -1.233 local terms energy: -299.259897 where: bonds (distance) C4'-P energy: -61.698 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -88.196 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1141.400972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.400972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.563658 (E_RNA) where: Base-Base interactions energy: -670.329 where: short stacking energy: -261.985 Base-Backbone interact. energy: -0.773 local terms energy: -272.462246 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: -197.837 (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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1097.646844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.646844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.291987 (E_RNA) where: Base-Base interactions energy: -614.284 where: short stacking energy: -258.303 Base-Backbone interact. energy: -1.573 local terms energy: -278.434374 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -80.502 Dist. restrs. and SS energy: -203.355 (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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1085.025249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.025249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.534508 (E_RNA) where: Base-Base interactions energy: -608.920 where: short stacking energy: -257.642 Base-Backbone interact. energy: -2.675 local terms energy: -271.939473 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: -201.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1017.525403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.525403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.168115 (E_RNA) where: Base-Base interactions energy: -537.324 where: short stacking energy: -210.492 Base-Backbone interact. energy: -1.939 local terms energy: -274.904807 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: -203.357 (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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1032.129630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.129630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.204308 (E_RNA) where: Base-Base interactions energy: -579.962 where: short stacking energy: -244.494 Base-Backbone interact. energy: 1.512 local terms energy: -246.754707 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: -206.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1310.484048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.484048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.324084 (E_RNA) where: Base-Base interactions energy: -774.274 where: short stacking energy: -292.942 Base-Backbone interact. energy: -2.624 local terms energy: -328.425948 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -95.538 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1239.336486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.336486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.345592 (E_RNA) where: Base-Base interactions energy: -709.930 where: short stacking energy: -293.350 Base-Backbone interact. energy: -1.790 local terms energy: -320.625533 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -94.417 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1232.991389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.991389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.191389 (E_RNA) where: Base-Base interactions energy: -696.265 where: short stacking energy: -298.422 Base-Backbone interact. energy: -2.445 local terms energy: -325.481412 where: bonds (distance) C4'-P energy: -63.718 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -67.428 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -92.173 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1199.014731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.014731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.214731 (E_RNA) where: Base-Base interactions energy: -680.030 where: short stacking energy: -282.150 Base-Backbone interact. energy: -1.514 local terms energy: -308.670398 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -65.738 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -87.632 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1159.662748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.662748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.664127 (E_RNA) where: Base-Base interactions energy: -656.649 where: short stacking energy: -261.159 Base-Backbone interact. energy: -1.432 local terms energy: -294.582553 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -76.517 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1136.935706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.935706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.881053 (E_RNA) where: Base-Base interactions energy: -648.920 where: short stacking energy: -268.795 Base-Backbone interact. energy: 0.450 local terms energy: -292.410231 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: -196.055 (S_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: -1069.630413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.630413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.291223 (E_RNA) where: Base-Base interactions energy: -598.321 where: short stacking energy: -252.708 Base-Backbone interact. energy: -0.755 local terms energy: -267.214961 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: -203.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1063.857543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.857543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.368048 (E_RNA) where: Base-Base interactions energy: -595.631 where: short stacking energy: -244.301 Base-Backbone interact. energy: -2.935 local terms energy: -263.802571 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: -201.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1033.537134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.537134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.579641 (E_RNA) where: Base-Base interactions energy: -553.529 where: short stacking energy: -218.478 Base-Backbone interact. energy: -1.141 local terms energy: -271.909586 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: -206.957 (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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1046.685755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.685755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.327531 (E_RNA) where: Base-Base interactions energy: -568.373 where: short stacking energy: -236.575 Base-Backbone interact. energy: -0.610 local terms energy: -274.345318 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: -203.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1332.585440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.585440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.785440 (E_RNA) where: Base-Base interactions energy: -795.510 where: short stacking energy: -317.201 Base-Backbone interact. energy: 0.062 local terms energy: -328.337952 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -72.275 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -97.428 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1234.930929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.930929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.992510 (E_RNA) where: Base-Base interactions energy: -726.691 where: short stacking energy: -314.080 Base-Backbone interact. energy: -1.392 local terms energy: -299.908928 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: -206.938 (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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1227.004188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.004188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.851725 (E_RNA) where: Base-Base interactions energy: -717.316 where: short stacking energy: -307.922 Base-Backbone interact. energy: -1.910 local terms energy: -302.625490 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -88.983 Dist. restrs. and SS energy: -205.152 (S_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: 270 Temperature: 1.050000 Total energy: -1195.543544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.543544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.391448 (E_RNA) where: Base-Base interactions energy: -695.381 where: short stacking energy: -285.881 Base-Backbone interact. energy: -0.445 local terms energy: -294.565524 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -89.006 Dist. restrs. and SS energy: -205.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1153.715548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.715548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.532547 (E_RNA) where: Base-Base interactions energy: -663.140 where: short stacking energy: -276.188 Base-Backbone interact. energy: -0.592 local terms energy: -284.800433 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -78.876 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1130.611371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.611371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.451276 (E_RNA) where: Base-Base interactions energy: -645.833 where: short stacking energy: -252.507 Base-Backbone interact. energy: 0.567 local terms energy: -280.185958 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1089.261559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.261559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.861822 (E_RNA) where: Base-Base interactions energy: -596.301 where: short stacking energy: -258.687 Base-Backbone interact. energy: -0.605 local terms energy: -290.956186 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -80.035 Dist. restrs. and SS energy: -201.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1039.988692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.988692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.995962 (E_RNA) where: Base-Base interactions energy: -594.587 where: short stacking energy: -261.042 Base-Backbone interact. energy: -1.364 local terms energy: -237.044917 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: -206.993 (S_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: 270 Temperature: 1.300000 Total energy: -1058.781668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.781668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.167590 (E_RNA) where: Base-Base interactions energy: -594.110 where: short stacking energy: -246.135 Base-Backbone interact. energy: -1.504 local terms energy: -263.553552 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: -199.614 (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: 270 Temperature: 1.350000 Total energy: -1001.344335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.344335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.544335 (E_RNA) where: Base-Base interactions energy: -545.732 where: short stacking energy: -213.910 Base-Backbone interact. energy: -0.168 local terms energy: -246.644539 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1334.054769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.054769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.058546 (E_RNA) where: Base-Base interactions energy: -786.596 where: short stacking energy: -310.503 Base-Backbone interact. energy: -2.180 local terms energy: -338.282306 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -53.906 tors. eta vs tors. theta energy: -90.410 Dist. restrs. and SS energy: -206.996 (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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1263.468996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.468996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.486434 (E_RNA) where: Base-Base interactions energy: -735.257 where: short stacking energy: -298.353 Base-Backbone interact. energy: -2.377 local terms energy: -318.852018 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -69.768 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -87.165 Dist. restrs. and SS energy: -206.983 (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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1197.092683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.092683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.123961 (E_RNA) where: Base-Base interactions energy: -676.177 where: short stacking energy: -264.233 Base-Backbone interact. energy: -2.021 local terms energy: -311.926274 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -63.607 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -82.620 Dist. restrs. and SS energy: -206.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1186.438294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.438294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.638294 (E_RNA) where: Base-Base interactions energy: -681.789 where: short stacking energy: -277.800 Base-Backbone interact. energy: -1.258 local terms energy: -294.591698 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -82.853 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1145.791413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.791413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.491187 (E_RNA) where: Base-Base interactions energy: -647.871 where: short stacking energy: -270.108 Base-Backbone interact. energy: 1.599 local terms energy: -296.218904 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -66.603 flat angles C4'-P-C4' energy: -66.280 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -77.037 Dist. restrs. and SS energy: -203.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1112.529926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.529926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.359753 (E_RNA) where: Base-Base interactions energy: -622.957 where: short stacking energy: -265.964 Base-Backbone interact. energy: -0.603 local terms energy: -283.800145 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -81.466 Dist. restrs. and SS energy: -205.170 (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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1072.413910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.413910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.950142 (E_RNA) where: Base-Base interactions energy: -594.857 where: short stacking energy: -246.147 Base-Backbone interact. energy: -1.900 local terms energy: -274.192919 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: -201.464 (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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1062.328773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.328773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.471362 (E_RNA) where: Base-Base interactions energy: -577.328 where: short stacking energy: -236.508 Base-Backbone interact. energy: -2.323 local terms energy: -284.821090 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: -197.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1021.951251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.951251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.815614 (E_RNA) where: Base-Base interactions energy: -583.143 where: short stacking energy: -235.584 Base-Backbone interact. energy: 1.877 local terms energy: -235.548725 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1010.607279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.607279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.643574 (E_RNA) where: Base-Base interactions energy: -547.066 where: short stacking energy: -221.566 Base-Backbone interact. energy: -2.915 local terms energy: -253.662498 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: -206.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1351.164158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.164158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.364158 (E_RNA) where: Base-Base interactions energy: -802.078 where: short stacking energy: -308.463 Base-Backbone interact. energy: -2.978 local terms energy: -337.308285 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -71.959 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -95.276 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1267.625907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.625907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.825907 (E_RNA) where: Base-Base interactions energy: -732.878 where: short stacking energy: -300.806 Base-Backbone interact. energy: 0.724 local terms energy: -326.672104 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1208.358275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.358275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.181019 (E_RNA) where: Base-Base interactions energy: -687.627 where: short stacking energy: -294.476 Base-Backbone interact. energy: 0.615 local terms energy: -316.168679 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -86.642 Dist. restrs. and SS energy: -205.177 (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: 272 Temperature: 1.050000 Total energy: -1203.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.107944 (E_RNA) where: Base-Base interactions energy: -683.386 where: short stacking energy: -279.554 Base-Backbone interact. energy: -0.369 local terms energy: -311.352971 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -85.506 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1144.226637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.226637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.264593 (E_RNA) where: Base-Base interactions energy: -660.149 where: short stacking energy: -281.334 Base-Backbone interact. energy: -0.934 local terms energy: -276.182370 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -74.922 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1100.953720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.953720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.958149 (E_RNA) where: Base-Base interactions energy: -632.376 where: short stacking energy: -262.287 Base-Backbone interact. energy: -1.192 local terms energy: -260.390534 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1075.812444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.812444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.368089 (E_RNA) where: Base-Base interactions energy: -593.773 where: short stacking energy: -243.455 Base-Backbone interact. energy: -0.089 local terms energy: -280.506298 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: -201.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1082.378829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.378829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.054654 (E_RNA) where: Base-Base interactions energy: -605.599 where: short stacking energy: -245.053 Base-Backbone interact. energy: -0.771 local terms energy: -272.684730 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -68.483 Dist. restrs. and SS energy: -203.324 (S_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: 272 Temperature: 1.300000 Total energy: -1036.597375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.597375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.329714 (E_RNA) where: Base-Base interactions energy: -572.374 where: short stacking energy: -227.755 Base-Backbone interact. energy: 1.711 local terms energy: -262.666233 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: -203.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1008.034372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.034372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.756274 (E_RNA) where: Base-Base interactions energy: -543.558 where: short stacking energy: -212.094 Base-Backbone interact. energy: 0.044 local terms energy: -261.242006 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: -203.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1338.494974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.494974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.312782 (E_RNA) where: Base-Base interactions energy: -787.820 where: short stacking energy: -315.203 Base-Backbone interact. energy: -2.656 local terms energy: -342.837633 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -94.021 Dist. restrs. and SS energy: -205.182 (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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1253.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.993968 (E_RNA) where: Base-Base interactions energy: -713.830 where: short stacking energy: -304.414 Base-Backbone interact. energy: -1.107 local terms energy: -330.057511 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -92.106 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1235.246309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.246309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.446309 (E_RNA) where: Base-Base interactions energy: -705.691 where: short stacking energy: -281.738 Base-Backbone interact. energy: -1.664 local terms energy: -319.091375 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -45.677 tors. eta vs tors. theta energy: -98.077 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1192.885474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.885474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.574789 (E_RNA) where: Base-Base interactions energy: -681.940 where: short stacking energy: -288.654 Base-Backbone interact. energy: -0.396 local terms energy: -307.239054 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -92.947 Dist. restrs. and SS energy: -203.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1151.663277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.663277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.696073 (E_RNA) where: Base-Base interactions energy: -663.810 where: short stacking energy: -257.934 Base-Backbone interact. energy: -0.999 local terms energy: -279.887288 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -76.278 Dist. restrs. and SS energy: -206.967 (S_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: 273 Temperature: 1.150000 Total energy: -1086.655071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.655071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.782936 (E_RNA) where: Base-Base interactions energy: -600.739 where: short stacking energy: -258.521 Base-Backbone interact. energy: 1.599 local terms energy: -282.643715 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: -204.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1082.503070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.503070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.516238 (E_RNA) where: Base-Base interactions energy: -583.429 where: short stacking energy: -242.594 Base-Backbone interact. energy: -1.195 local terms energy: -290.891754 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -78.766 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1044.052465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.052465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.252465 (E_RNA) where: Base-Base interactions energy: -588.407 where: short stacking energy: -227.760 Base-Backbone interact. energy: -0.035 local terms energy: -246.810388 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1070.654693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.654693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.719451 (E_RNA) where: Base-Base interactions energy: -590.298 where: short stacking energy: -245.027 Base-Backbone interact. energy: -1.714 local terms energy: -271.707859 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: -206.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1007.848023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.848023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.489879 (E_RNA) where: Base-Base interactions energy: -564.409 where: short stacking energy: -217.227 Base-Backbone interact. energy: 0.740 local terms energy: -240.820473 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: -203.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1276.015246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.015246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.050322 (E_RNA) where: Base-Base interactions energy: -749.247 where: short stacking energy: -324.429 Base-Backbone interact. energy: -0.682 local terms energy: -319.120944 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -95.706 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1311.582813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.582813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.782813 (E_RNA) where: Base-Base interactions energy: -775.864 where: short stacking energy: -308.534 Base-Backbone interact. energy: 0.370 local terms energy: -327.288589 where: bonds (distance) C4'-P energy: -59.358 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -91.315 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1201.591450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.591450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.791450 (E_RNA) where: Base-Base interactions energy: -691.906 where: short stacking energy: -297.628 Base-Backbone interact. energy: 1.252 local terms energy: -302.137176 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -88.002 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1183.716390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.716390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.173576 (E_RNA) where: Base-Base interactions energy: -673.605 where: short stacking energy: -266.701 Base-Backbone interact. energy: -1.028 local terms energy: -307.540876 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: -201.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1114.887287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.887287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.903388 (E_RNA) where: Base-Base interactions energy: -637.573 where: short stacking energy: -257.988 Base-Backbone interact. energy: -0.867 local terms energy: -269.462955 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1124.066061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.066061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.884087 (E_RNA) where: Base-Base interactions energy: -640.515 where: short stacking energy: -259.318 Base-Backbone interact. energy: -0.214 local terms energy: -278.154491 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -81.705 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1079.722903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.722903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.922903 (E_RNA) where: Base-Base interactions energy: -603.188 where: short stacking energy: -252.880 Base-Backbone interact. energy: 2.820 local terms energy: -270.555642 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1070.732774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.732774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.423491 (E_RNA) where: Base-Base interactions energy: -584.150 where: short stacking energy: -233.444 Base-Backbone interact. energy: -0.381 local terms energy: -282.892502 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: -203.309 (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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1032.554593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.554593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.560652 (E_RNA) where: Base-Base interactions energy: -580.851 where: short stacking energy: -228.761 Base-Backbone interact. energy: -0.171 local terms energy: -244.538661 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1011.032025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.032025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.860596 (E_RNA) where: Base-Base interactions energy: -582.543 where: short stacking energy: -221.693 Base-Backbone interact. energy: 0.406 local terms energy: -223.723644 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: -205.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1271.710452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.712077 (E_RNA) where: Base-Base interactions energy: -736.412 where: short stacking energy: -319.419 Base-Backbone interact. energy: -0.110 local terms energy: -328.190050 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -68.608 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -96.281 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1316.158485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.158485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.158921 (E_RNA) where: Base-Base interactions energy: -768.828 where: short stacking energy: -305.298 Base-Backbone interact. energy: 1.646 local terms energy: -341.976766 where: bonds (distance) C4'-P energy: -65.218 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -74.808 flat angles P-C4'-P energy: -47.106 tors. eta vs tors. theta energy: -94.074 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1222.367499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.367499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.034266 (E_RNA) where: Base-Base interactions energy: -700.784 where: short stacking energy: -283.916 Base-Backbone interact. energy: 0.359 local terms energy: -318.609920 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -69.920 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -87.033 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1202.697517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.697517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.710350 (E_RNA) where: Base-Base interactions energy: -706.869 where: short stacking energy: -280.432 Base-Backbone interact. energy: -0.410 local terms energy: -288.431241 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -77.847 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1134.155245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.155245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.191887 (E_RNA) where: Base-Base interactions energy: -637.577 where: short stacking energy: -270.135 Base-Backbone interact. energy: 0.635 local terms energy: -290.249549 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -77.403 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1110.331341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.331341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.727260 (E_RNA) where: Base-Base interactions energy: -636.898 where: short stacking energy: -263.164 Base-Backbone interact. energy: -0.911 local terms energy: -272.918049 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -80.466 Dist. restrs. and SS energy: -199.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1094.806710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.806710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.633268 (E_RNA) where: Base-Base interactions energy: -617.956 where: short stacking energy: -257.734 Base-Backbone interact. energy: -1.751 local terms energy: -269.926629 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -66.477 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -71.431 Dist. restrs. and SS energy: -205.173 (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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1045.229698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.229698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.039120 (E_RNA) where: Base-Base interactions energy: -582.048 where: short stacking energy: -223.112 Base-Backbone interact. energy: -1.358 local terms energy: -256.632868 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: -205.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1036.042839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.042839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.095744 (E_RNA) where: Base-Base interactions energy: -587.214 where: short stacking energy: -226.509 Base-Backbone interact. energy: 1.752 local terms energy: -243.633531 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: -206.947 (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: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1008.024908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.024908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.850872 (E_RNA) where: Base-Base interactions energy: -568.036 where: short stacking energy: -218.774 Base-Backbone interact. energy: 1.060 local terms energy: -235.875048 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1316.850056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.850056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.875251 (E_RNA) where: Base-Base interactions energy: -774.928 where: short stacking energy: -308.474 Base-Backbone interact. energy: -2.793 local terms energy: -332.154155 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -74.339 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -96.665 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1255.192491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.192491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.008162 (E_RNA) where: Base-Base interactions energy: -721.772 where: short stacking energy: -301.212 Base-Backbone interact. energy: 0.739 local terms energy: -328.975508 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: -205.184 (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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1199.869157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.869157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.878575 (E_RNA) where: Base-Base interactions energy: -689.005 where: short stacking energy: -300.628 Base-Backbone interact. energy: -1.614 local terms energy: -302.259108 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -88.661 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1197.903246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.903246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.103246 (E_RNA) where: Base-Base interactions energy: -672.161 where: short stacking energy: -272.056 Base-Backbone interact. energy: -1.583 local terms energy: -315.358795 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -85.899 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1121.134521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.134521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.138241 (E_RNA) where: Base-Base interactions energy: -625.169 where: short stacking energy: -254.641 Base-Backbone interact. energy: 0.267 local terms energy: -289.236171 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -64.711 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -72.048 Dist. restrs. and SS energy: -206.996 (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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1103.141346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.141346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.610460 (E_RNA) where: Base-Base interactions energy: -620.961 where: short stacking energy: -268.561 Base-Backbone interact. energy: -0.308 local terms energy: -280.342115 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -82.180 Dist. restrs. and SS energy: -201.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1102.424230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.424230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.250011 (E_RNA) where: Base-Base interactions energy: -611.727 where: short stacking energy: -258.575 Base-Backbone interact. energy: -0.858 local terms energy: -284.665623 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1067.128716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.128716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.952009 (E_RNA) where: Base-Base interactions energy: -601.230 where: short stacking energy: -238.828 Base-Backbone interact. energy: -0.883 local terms energy: -259.838821 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: -205.177 (S_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: 276 Temperature: 1.300000 Total energy: -1008.522053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.522053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.988543 (E_RNA) where: Base-Base interactions energy: -585.744 where: short stacking energy: -243.861 Base-Backbone interact. energy: -0.291 local terms energy: -220.953316 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -201.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1029.169398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.169398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.866457 (E_RNA) where: Base-Base interactions energy: -589.886 where: short stacking energy: -228.522 Base-Backbone interact. energy: -1.113 local terms energy: -234.867532 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: -203.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1316.645742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.645742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.705468 (E_RNA) where: Base-Base interactions energy: -783.214 where: short stacking energy: -296.823 Base-Backbone interact. energy: -0.315 local terms energy: -326.175737 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -90.315 Dist. restrs. and SS energy: -206.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1280.507069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.507069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.532008 (E_RNA) where: Base-Base interactions energy: -734.858 where: short stacking energy: -304.297 Base-Backbone interact. energy: -2.400 local terms energy: -336.274196 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -69.347 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -97.031 Dist. restrs. and SS energy: -206.975 (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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1197.385194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.385194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.256902 (E_RNA) where: Base-Base interactions energy: -687.397 where: short stacking energy: -282.447 Base-Backbone interact. energy: -1.438 local terms energy: -303.421594 where: bonds (distance) C4'-P energy: -62.071 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -69.483 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -82.946 Dist. restrs. and SS energy: -205.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1198.993247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.993247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.816632 (E_RNA) where: Base-Base interactions energy: -700.385 where: short stacking energy: -293.603 Base-Backbone interact. energy: -0.904 local terms energy: -292.527657 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1122.383299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.383299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.846174 (E_RNA) where: Base-Base interactions energy: -634.505 where: short stacking energy: -267.581 Base-Backbone interact. energy: -1.391 local terms energy: -284.950660 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -76.817 Dist. restrs. and SS energy: -201.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1093.433516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.433516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.439042 (E_RNA) where: Base-Base interactions energy: -595.224 where: short stacking energy: -242.994 Base-Backbone interact. energy: 0.347 local terms energy: -291.562820 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -68.153 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1090.815806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.815806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.832963 (E_RNA) where: Base-Base interactions energy: -599.278 where: short stacking energy: -245.765 Base-Backbone interact. energy: -0.260 local terms energy: -284.295063 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1069.041704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.041704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.195417 (E_RNA) where: Base-Base interactions energy: -586.736 where: short stacking energy: -232.644 Base-Backbone interact. energy: -1.460 local terms energy: -282.998929 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: -197.846 (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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1025.973743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.973743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.252987 (E_RNA) where: Base-Base interactions energy: -564.007 where: short stacking energy: -229.041 Base-Backbone interact. energy: 1.012 local terms energy: -263.258901 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: -199.721 (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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1030.262294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.262294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.926440 (E_RNA) where: Base-Base interactions energy: -581.094 where: short stacking energy: -235.222 Base-Backbone interact. energy: -1.165 local terms energy: -244.666893 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: -203.336 (S_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: 278 Temperature: 0.900000 Total energy: -1324.955763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.955763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.961693 (E_RNA) where: Base-Base interactions energy: -790.528 where: short stacking energy: -313.097 Base-Backbone interact. energy: -0.729 local terms energy: -326.705369 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -71.577 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -93.306 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1261.508476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.508476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.511115 (E_RNA) where: Base-Base interactions energy: -742.801 where: short stacking energy: -301.978 Base-Backbone interact. energy: -2.691 local terms energy: -309.019191 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: -206.997 (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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1229.610503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.610503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.616866 (E_RNA) where: Base-Base interactions energy: -709.282 where: short stacking energy: -289.542 Base-Backbone interact. energy: -1.116 local terms energy: -312.218054 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -69.212 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -94.079 Dist. restrs. and SS energy: -206.994 (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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1175.193545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.193545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.003094 (E_RNA) where: Base-Base interactions energy: -659.356 where: short stacking energy: -277.771 Base-Backbone interact. energy: -1.408 local terms energy: -309.238824 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -69.390 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -90.008 Dist. restrs. and SS energy: -205.190 (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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1169.191293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.191293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.198463 (E_RNA) where: Base-Base interactions energy: -656.910 where: short stacking energy: -267.053 Base-Backbone interact. energy: -0.861 local terms energy: -304.427544 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -78.875 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1112.467375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.467375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.763174 (E_RNA) where: Base-Base interactions energy: -643.754 where: short stacking energy: -268.865 Base-Backbone interact. energy: 0.118 local terms energy: -269.127566 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -65.019 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: -199.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1080.802734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.802734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.805968 (E_RNA) where: Base-Base interactions energy: -600.119 where: short stacking energy: -237.385 Base-Backbone interact. energy: -0.789 local terms energy: -272.898907 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -76.018 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1092.486861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.486861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.293383 (E_RNA) where: Base-Base interactions energy: -604.968 where: short stacking energy: -238.609 Base-Backbone interact. energy: 0.870 local terms energy: -283.195221 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -67.686 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -72.774 Dist. restrs. and SS energy: -205.193 (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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1044.122801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.122801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.607374 (E_RNA) where: Base-Base interactions energy: -578.566 where: short stacking energy: -227.910 Base-Backbone interact. energy: 1.020 local terms energy: -265.061253 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: -201.515 (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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1003.659134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.659134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.570926 (E_RNA) where: Base-Base interactions energy: -547.213 where: short stacking energy: -215.868 Base-Backbone interact. energy: -0.430 local terms energy: -250.927484 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: -205.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1318.782510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.782510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.982510 (E_RNA) where: Base-Base interactions energy: -785.006 where: short stacking energy: -313.269 Base-Backbone interact. energy: -1.543 local terms energy: -323.433296 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -92.586 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1253.612215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.612215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.812215 (E_RNA) where: Base-Base interactions energy: -728.149 where: short stacking energy: -305.240 Base-Backbone interact. energy: -0.742 local terms energy: -315.920675 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1216.408907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.408907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.608907 (E_RNA) where: Base-Base interactions energy: -708.925 where: short stacking energy: -303.873 Base-Backbone interact. energy: -0.564 local terms energy: -298.119346 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -61.157 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -86.129 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1164.879020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.879020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.714140 (E_RNA) where: Base-Base interactions energy: -677.749 where: short stacking energy: -291.926 Base-Backbone interact. energy: 0.287 local terms energy: -282.252792 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -81.580 Dist. restrs. and SS energy: -205.165 (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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1151.922409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.922409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.732280 (E_RNA) where: Base-Base interactions energy: -650.470 where: short stacking energy: -266.215 Base-Backbone interact. energy: -0.014 local terms energy: -296.248883 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1087.104406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.104406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.036788 (E_RNA) where: Base-Base interactions energy: -595.951 where: short stacking energy: -249.709 Base-Backbone interact. energy: -1.868 local terms energy: -284.217559 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: -205.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1090.441441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.441441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.282641 (E_RNA) where: Base-Base interactions energy: -613.331 where: short stacking energy: -250.288 Base-Backbone interact. energy: -1.053 local terms energy: -270.899106 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: -205.159 (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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1051.844188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.844188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.863037 (E_RNA) where: Base-Base interactions energy: -568.611 where: short stacking energy: -235.250 Base-Backbone interact. energy: 0.042 local terms energy: -276.293733 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: -206.981 (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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1054.439910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.439910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.090974 (E_RNA) where: Base-Base interactions energy: -609.939 where: short stacking energy: -230.671 Base-Backbone interact. energy: -1.122 local terms energy: -240.030381 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: -203.349 (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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -999.153981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.153981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.353981 (E_RNA) where: Base-Base interactions energy: -555.190 where: short stacking energy: -221.649 Base-Backbone interact. energy: -2.259 local terms energy: -232.905218 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -61.554 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1318.516791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.516791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.539471 (E_RNA) where: Base-Base interactions energy: -795.915 where: short stacking energy: -321.028 Base-Backbone interact. energy: 1.298 local terms energy: -316.922538 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -87.854 Dist. restrs. and SS energy: -206.977 (S_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: 280 Temperature: 0.950000 Total energy: -1257.993630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.993630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.193630 (E_RNA) where: Base-Base interactions energy: -717.196 where: short stacking energy: -302.704 Base-Backbone interact. energy: -2.485 local terms energy: -329.513516 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -93.791 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1205.568984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.568984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.264773 (E_RNA) where: Base-Base interactions energy: -686.150 where: short stacking energy: -283.433 Base-Backbone interact. energy: -1.924 local terms energy: -314.190896 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: -203.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1153.456473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.456473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.318264 (E_RNA) where: Base-Base interactions energy: -647.374 where: short stacking energy: -253.920 Base-Backbone interact. energy: -1.786 local terms energy: -299.158154 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: -205.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1167.574297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.574297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.774297 (E_RNA) where: Base-Base interactions energy: -651.690 where: short stacking energy: -262.262 Base-Backbone interact. energy: 0.041 local terms energy: -307.125817 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -75.913 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1080.490775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.490775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.981140 (E_RNA) where: Base-Base interactions energy: -602.027 where: short stacking energy: -240.511 Base-Backbone interact. energy: -1.113 local terms energy: -275.840864 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -201.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1093.210636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.210636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.799393 (E_RNA) where: Base-Base interactions energy: -618.787 where: short stacking energy: -261.394 Base-Backbone interact. energy: -0.468 local terms energy: -274.543799 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: -199.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1093.971259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.971259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.140958 (E_RNA) where: Base-Base interactions energy: -618.041 where: short stacking energy: -252.561 Base-Backbone interact. energy: -0.772 local terms energy: -277.328424 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: -197.830 (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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1058.770275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.770275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.970275 (E_RNA) where: Base-Base interactions energy: -601.732 where: short stacking energy: -231.060 Base-Backbone interact. energy: -0.767 local terms energy: -247.471589 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1003.050291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.050291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.407655 (E_RNA) where: Base-Base interactions energy: -566.596 where: short stacking energy: -243.253 Base-Backbone interact. energy: 0.601 local terms energy: -237.413105 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: -199.643 (S_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: 281 Temperature: 0.900000 Total energy: -1327.078745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.078745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.401773 (E_RNA) where: Base-Base interactions energy: -807.379 where: short stacking energy: -331.455 Base-Backbone interact. energy: -0.535 local terms energy: -319.488470 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -94.982 Dist. restrs. and SS energy: -199.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1261.693264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.693264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.893264 (E_RNA) where: Base-Base interactions energy: -722.893 where: short stacking energy: -287.841 Base-Backbone interact. energy: -0.278 local terms energy: -329.722525 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -94.897 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1212.773369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.773369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.785174 (E_RNA) where: Base-Base interactions energy: -693.649 where: short stacking energy: -286.416 Base-Backbone interact. energy: -0.263 local terms energy: -311.872491 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -95.146 Dist. restrs. and SS energy: -206.988 (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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1211.161909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.193430 (E_RNA) where: Base-Base interactions energy: -709.455 where: short stacking energy: -293.848 Base-Backbone interact. energy: 0.235 local terms energy: -294.972802 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -87.693 Dist. restrs. and SS energy: -206.968 (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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1130.337713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.337713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.151081 (E_RNA) where: Base-Base interactions energy: -632.991 where: short stacking energy: -264.387 Base-Backbone interact. energy: -0.151 local terms energy: -292.009299 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1105.782088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.782088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.677413 (E_RNA) where: Base-Base interactions energy: -614.459 where: short stacking energy: -246.951 Base-Backbone interact. energy: -1.057 local terms energy: -285.160959 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: -205.105 (S_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: 281 Temperature: 1.200000 Total energy: -1096.133399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.133399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.790514 (E_RNA) where: Base-Base interactions energy: -625.902 where: short stacking energy: -254.960 Base-Backbone interact. energy: 0.200 local terms energy: -267.088693 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1075.778568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.778568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.978568 (E_RNA) where: Base-Base interactions energy: -598.418 where: short stacking energy: -239.608 Base-Backbone interact. energy: -0.706 local terms energy: -267.854377 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1044.764025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.764025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.767058 (E_RNA) where: Base-Base interactions energy: -579.165 where: short stacking energy: -245.216 Base-Backbone interact. energy: -0.877 local terms energy: -257.724908 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -68.885 Dist. restrs. and SS energy: -206.997 (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: 281 Temperature: 1.350000 Total energy: -1014.174703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.996114 (E_RNA) where: Base-Base interactions energy: -563.744 where: short stacking energy: -235.115 Base-Backbone interact. energy: -0.712 local terms energy: -244.540045 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1314.810109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.810109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.825985 (E_RNA) where: Base-Base interactions energy: -784.680 where: short stacking energy: -315.937 Base-Backbone interact. energy: 6.017 local terms energy: -329.163082 where: bonds (distance) C4'-P energy: -66.323 bonds (distance) P-C4' energy: -68.911 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -90.654 Dist. restrs. and SS energy: -206.984 (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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1271.587572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.587572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.600776 (E_RNA) where: Base-Base interactions energy: -741.164 where: short stacking energy: -307.489 Base-Backbone interact. energy: -0.758 local terms energy: -322.678098 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -92.022 Dist. restrs. and SS energy: -206.987 (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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1217.747104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.747104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.947104 (E_RNA) where: Base-Base interactions energy: -692.203 where: short stacking energy: -294.890 Base-Backbone interact. energy: -1.203 local terms energy: -315.541173 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -88.168 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1201.044432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.044432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.902494 (E_RNA) where: Base-Base interactions energy: -689.713 where: short stacking energy: -284.471 Base-Backbone interact. energy: -1.141 local terms energy: -305.048193 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -68.030 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -86.402 Dist. restrs. and SS energy: -205.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1138.712667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.712667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.571200 (E_RNA) where: Base-Base interactions energy: -643.213 where: short stacking energy: -278.632 Base-Backbone interact. energy: -0.138 local terms energy: -290.220793 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -81.580 Dist. restrs. and SS energy: -205.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1119.220988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.220988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.420988 (E_RNA) where: Base-Base interactions energy: -634.721 where: short stacking energy: -257.489 Base-Backbone interact. energy: -1.566 local terms energy: -274.133980 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1102.487916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.487916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.296686 (E_RNA) where: Base-Base interactions energy: -623.346 where: short stacking energy: -252.618 Base-Backbone interact. energy: -0.498 local terms energy: -273.452459 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: -205.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1082.441879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.441879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.164319 (E_RNA) where: Base-Base interactions energy: -595.201 where: short stacking energy: -245.992 Base-Backbone interact. energy: 2.504 local terms energy: -286.467258 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -74.824 Dist. restrs. and SS energy: -203.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -994.869663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.869663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.361224 (E_RNA) where: Base-Base interactions energy: -551.720 where: short stacking energy: -214.314 Base-Backbone interact. energy: 2.449 local terms energy: -244.090174 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: -201.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1041.202396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.202396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.402396 (E_RNA) where: Base-Base interactions energy: -601.391 where: short stacking energy: -241.738 Base-Backbone interact. energy: 0.497 local terms energy: -231.508506 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -75.182 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1341.815129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.815129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.640602 (E_RNA) where: Base-Base interactions energy: -789.325 where: short stacking energy: -315.122 Base-Backbone interact. energy: 0.184 local terms energy: -347.499587 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -94.088 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1253.386431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.386431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.195640 (E_RNA) where: Base-Base interactions energy: -723.977 where: short stacking energy: -305.194 Base-Backbone interact. energy: -1.406 local terms energy: -322.812648 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: -205.191 (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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1244.114478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.114478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.314478 (E_RNA) where: Base-Base interactions energy: -718.027 where: short stacking energy: -286.344 Base-Backbone interact. energy: -2.083 local terms energy: -315.204824 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -65.659 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -90.167 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1205.571822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.571822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.771822 (E_RNA) where: Base-Base interactions energy: -696.298 where: short stacking energy: -291.517 Base-Backbone interact. energy: 1.314 local terms energy: -301.787932 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1148.820608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.820608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.459022 (E_RNA) where: Base-Base interactions energy: -651.705 where: short stacking energy: -269.559 Base-Backbone interact. energy: -0.682 local terms energy: -293.071583 where: bonds (distance) C4'-P energy: -59.091 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -77.324 Dist. restrs. and SS energy: -203.362 (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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1105.261140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.261140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.837973 (E_RNA) where: Base-Base interactions energy: -626.693 where: short stacking energy: -254.060 Base-Backbone interact. energy: -1.079 local terms energy: -276.065742 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: -201.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1115.000858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.000858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.200858 (E_RNA) where: Base-Base interactions energy: -624.517 where: short stacking energy: -258.751 Base-Backbone interact. energy: -1.221 local terms energy: -280.463109 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -79.974 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1078.430139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.430139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.433427 (E_RNA) where: Base-Base interactions energy: -609.854 where: short stacking energy: -241.169 Base-Backbone interact. energy: 1.275 local terms energy: -262.853959 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -70.656 Dist. restrs. and SS energy: -206.997 (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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -976.389970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.389970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.066730 (E_RNA) where: Base-Base interactions energy: -533.885 where: short stacking energy: -221.727 Base-Backbone interact. energy: -1.176 local terms energy: -238.005902 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: -203.323 (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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1035.193444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.193444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.843153 (E_RNA) where: Base-Base interactions energy: -584.474 where: short stacking energy: -229.844 Base-Backbone interact. energy: -0.115 local terms energy: -247.254766 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: -203.350 (S_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: 284 Temperature: 0.900000 Total energy: -1328.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.400990 (E_RNA) where: Base-Base interactions energy: -797.479 where: short stacking energy: -303.653 Base-Backbone interact. energy: 0.539 local terms energy: -322.460635 where: bonds (distance) C4'-P energy: -66.404 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1258.034438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.034438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.234438 (E_RNA) where: Base-Base interactions energy: -716.863 where: short stacking energy: -298.207 Base-Backbone interact. energy: -2.907 local terms energy: -329.464007 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -91.617 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1212.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.959464 (E_RNA) where: Base-Base interactions energy: -696.290 where: short stacking energy: -306.883 Base-Backbone interact. energy: -0.911 local terms energy: -308.758479 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -68.203 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -84.768 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1217.799615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.799615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.312986 (E_RNA) where: Base-Base interactions energy: -709.064 where: short stacking energy: -291.753 Base-Backbone interact. energy: 0.057 local terms energy: -307.306565 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -92.242 Dist. restrs. and SS energy: -201.487 (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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1180.564507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.564507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.764507 (E_RNA) where: Base-Base interactions energy: -685.209 where: short stacking energy: -284.870 Base-Backbone interact. energy: -1.936 local terms energy: -284.619764 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -83.296 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1102.194156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.194156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.021933 (E_RNA) where: Base-Base interactions energy: -616.671 where: short stacking energy: -254.700 Base-Backbone interact. energy: -1.735 local terms energy: -278.615941 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -77.437 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1085.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.519020 (E_RNA) where: Base-Base interactions energy: -615.428 where: short stacking energy: -247.721 Base-Backbone interact. energy: -2.519 local terms energy: -264.571861 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: -203.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1046.885766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.885766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.717337 (E_RNA) where: Base-Base interactions energy: -607.754 where: short stacking energy: -249.048 Base-Backbone interact. energy: -2.996 local terms energy: -230.967533 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: -205.168 (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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1053.103715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.103715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.938122 (E_RNA) where: Base-Base interactions energy: -590.105 where: short stacking energy: -240.538 Base-Backbone interact. energy: -1.164 local terms energy: -256.668367 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: -205.166 (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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -986.244384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.244384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.714108 (E_RNA) where: Base-Base interactions energy: -546.072 where: short stacking energy: -212.116 Base-Backbone interact. energy: -1.620 local terms energy: -237.022156 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: -201.530 (S_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: 285 Temperature: 0.900000 Total energy: -1329.480896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.480896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.511345 (E_RNA) where: Base-Base interactions energy: -785.336 where: short stacking energy: -317.077 Base-Backbone interact. energy: -3.170 local terms energy: -334.005527 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -97.454 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1249.532424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.532424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.560897 (E_RNA) where: Base-Base interactions energy: -722.192 where: short stacking energy: -296.896 Base-Backbone interact. energy: -0.674 local terms energy: -319.695838 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -93.467 Dist. restrs. and SS energy: -206.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1223.734608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.734608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.746803 (E_RNA) where: Base-Base interactions energy: -707.189 where: short stacking energy: -291.320 Base-Backbone interact. energy: -1.538 local terms energy: -308.019691 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -84.650 Dist. restrs. and SS energy: -206.988 (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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1184.096084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.096084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.130106 (E_RNA) where: Base-Base interactions energy: -683.657 where: short stacking energy: -255.957 Base-Backbone interact. energy: 0.204 local terms energy: -293.677072 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: -206.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1207.319480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.319480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.519480 (E_RNA) where: Base-Base interactions energy: -681.618 where: short stacking energy: -276.034 Base-Backbone interact. energy: 5.126 local terms energy: -322.026831 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -63.529 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -90.470 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1113.227919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.227919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.236278 (E_RNA) where: Base-Base interactions energy: -616.802 where: short stacking energy: -257.427 Base-Backbone interact. energy: -0.405 local terms energy: -289.028750 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -76.322 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1078.655581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.655581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.858110 (E_RNA) where: Base-Base interactions energy: -605.020 where: short stacking energy: -251.041 Base-Backbone interact. energy: -1.120 local terms energy: -274.717597 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: -197.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1075.835152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.835152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.844467 (E_RNA) where: Base-Base interactions energy: -604.153 where: short stacking energy: -247.394 Base-Backbone interact. energy: -1.069 local terms energy: -263.622321 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1064.206725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.206725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.863835 (E_RNA) where: Base-Base interactions energy: -605.335 where: short stacking energy: -236.326 Base-Backbone interact. energy: -1.093 local terms energy: -254.435691 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1013.400251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.400251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.600251 (E_RNA) where: Base-Base interactions energy: -567.965 where: short stacking energy: -229.506 Base-Backbone interact. energy: 0.278 local terms energy: -236.913568 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1329.436955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.436955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.438919 (E_RNA) where: Base-Base interactions energy: -789.673 where: short stacking energy: -298.042 Base-Backbone interact. energy: -1.129 local terms energy: -331.637493 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -70.981 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -92.631 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1250.929458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.929458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.987027 (E_RNA) where: Base-Base interactions energy: -725.031 where: short stacking energy: -311.618 Base-Backbone interact. energy: -1.060 local terms energy: -317.896046 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -96.563 Dist. restrs. and SS energy: -206.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1238.670817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.670817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.870817 (E_RNA) where: Base-Base interactions energy: -703.716 where: short stacking energy: -298.676 Base-Backbone interact. energy: -0.426 local terms energy: -325.729228 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -89.147 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1162.807999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.807999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.811948 (E_RNA) where: Base-Base interactions energy: -658.244 where: short stacking energy: -283.209 Base-Backbone interact. energy: -1.073 local terms energy: -296.494570 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -91.812 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1166.061257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.061257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.689332 (E_RNA) where: Base-Base interactions energy: -663.029 where: short stacking energy: -277.893 Base-Backbone interact. energy: -0.003 local terms energy: -299.657001 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: -203.372 (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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1129.871062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.871062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.935152 (E_RNA) where: Base-Base interactions energy: -643.932 where: short stacking energy: -257.961 Base-Backbone interact. energy: -0.566 local terms energy: -278.436544 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -75.906 Dist. restrs. and SS energy: -206.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1090.660389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.660389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.677035 (E_RNA) where: Base-Base interactions energy: -615.265 where: short stacking energy: -244.333 Base-Backbone interact. energy: -1.837 local terms energy: -266.574889 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1063.587353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.587353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.031329 (E_RNA) where: Base-Base interactions energy: -583.973 where: short stacking energy: -238.122 Base-Backbone interact. energy: -3.587 local terms energy: -274.471275 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: -201.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1036.073685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.073685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.273685 (E_RNA) where: Base-Base interactions energy: -580.078 where: short stacking energy: -228.971 Base-Backbone interact. energy: -1.443 local terms energy: -245.752363 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1002.784153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.784153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.276245 (E_RNA) where: Base-Base interactions energy: -567.459 where: short stacking energy: -232.862 Base-Backbone interact. energy: 3.739 local terms energy: -237.556211 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: -201.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1327.535061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.535061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.248040 (E_RNA) where: Base-Base interactions energy: -791.908 where: short stacking energy: -317.477 Base-Backbone interact. energy: 1.555 local terms energy: -333.894944 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -96.481 Dist. restrs. and SS energy: -203.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1270.280021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.280021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.480021 (E_RNA) where: Base-Base interactions energy: -717.251 where: short stacking energy: -299.603 Base-Backbone interact. energy: -0.687 local terms energy: -343.541951 where: bonds (distance) C4'-P energy: -65.448 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -70.152 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -95.313 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1228.151972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.151972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.167464 (E_RNA) where: Base-Base interactions energy: -692.361 where: short stacking energy: -293.289 Base-Backbone interact. energy: -1.783 local terms energy: -327.023164 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -51.037 tors. eta vs tors. theta energy: -96.573 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1178.359625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.359625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.374581 (E_RNA) where: Base-Base interactions energy: -677.821 where: short stacking energy: -282.399 Base-Backbone interact. energy: -1.766 local terms energy: -291.787446 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1150.268031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.268031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.116839 (E_RNA) where: Base-Base interactions energy: -662.098 where: short stacking energy: -260.346 Base-Backbone interact. energy: -0.487 local terms energy: -282.531761 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1103.293707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.293707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.105588 (E_RNA) where: Base-Base interactions energy: -615.279 where: short stacking energy: -261.535 Base-Backbone interact. energy: 1.535 local terms energy: -284.361509 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -82.743 Dist. restrs. and SS energy: -205.188 (S_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: 287 Temperature: 1.200000 Total energy: -1118.667180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.667180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.690963 (E_RNA) where: Base-Base interactions energy: -635.420 where: short stacking energy: -261.963 Base-Backbone interact. energy: -0.856 local terms energy: -275.414787 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -72.193 Dist. restrs. and SS energy: -206.976 (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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1104.073516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.073516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.736458 (E_RNA) where: Base-Base interactions energy: -636.673 where: short stacking energy: -250.626 Base-Backbone interact. energy: -0.694 local terms energy: -263.369615 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: -203.337 (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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1035.299290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.299290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.318121 (E_RNA) where: Base-Base interactions energy: -573.331 where: short stacking energy: -227.537 Base-Backbone interact. energy: -0.104 local terms energy: -254.883061 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -69.440 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1014.568202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.568202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.096451 (E_RNA) where: Base-Base interactions energy: -582.655 where: short stacking energy: -218.261 Base-Backbone interact. energy: -1.517 local terms energy: -228.924031 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -60.135 Dist. restrs. and SS energy: -201.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1325.197074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.197074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.397074 (E_RNA) where: Base-Base interactions energy: -784.062 where: short stacking energy: -317.109 Base-Backbone interact. energy: -1.931 local terms energy: -330.404022 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -95.222 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1275.667789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.667789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.671410 (E_RNA) where: Base-Base interactions energy: -748.319 where: short stacking energy: -316.164 Base-Backbone interact. energy: -2.838 local terms energy: -317.514238 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -96.736 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1235.500484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.500484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.514261 (E_RNA) where: Base-Base interactions energy: -709.309 where: short stacking energy: -280.450 Base-Backbone interact. energy: -1.327 local terms energy: -317.877437 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -88.399 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1194.423057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.423057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.623057 (E_RNA) where: Base-Base interactions energy: -684.593 where: short stacking energy: -285.909 Base-Backbone interact. energy: -1.258 local terms energy: -299.772322 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1164.402380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.402380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.429816 (E_RNA) where: Base-Base interactions energy: -656.848 where: short stacking energy: -272.402 Base-Backbone interact. energy: -0.630 local terms energy: -299.952302 where: bonds (distance) C4'-P energy: -57.134 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: -206.973 (S_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: 288 Temperature: 1.150000 Total energy: -1124.287993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.287993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.115095 (E_RNA) where: Base-Base interactions energy: -625.106 where: short stacking energy: -267.378 Base-Backbone interact. energy: -0.566 local terms energy: -293.443462 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -87.610 Dist. restrs. and SS energy: -205.173 (S_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: 288 Temperature: 1.200000 Total energy: -1088.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.012972 (E_RNA) where: Base-Base interactions energy: -616.218 where: short stacking energy: -255.987 Base-Backbone interact. energy: -1.426 local terms energy: -271.369469 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: -199.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1083.174545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.174545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.035916 (E_RNA) where: Base-Base interactions energy: -609.466 where: short stacking energy: -247.045 Base-Backbone interact. energy: -0.720 local terms energy: -267.849790 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -67.376 Dist. restrs. and SS energy: -205.139 (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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1036.353934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.353934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.000684 (E_RNA) where: Base-Base interactions energy: -578.290 where: short stacking energy: -233.593 Base-Backbone interact. energy: -1.308 local terms energy: -253.401857 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: -203.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1015.116948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.116948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.757969 (E_RNA) where: Base-Base interactions energy: -556.124 where: short stacking energy: -208.473 Base-Backbone interact. energy: -0.134 local terms energy: -255.499904 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: -203.359 (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: 289 Temperature: 0.900000 Total energy: -1326.141762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.141762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.008278 (E_RNA) where: Base-Base interactions energy: -782.674 where: short stacking energy: -322.749 Base-Backbone interact. energy: 1.080 local terms energy: -339.414122 where: bonds (distance) C4'-P energy: -58.159 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -70.354 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -97.556 Dist. restrs. and SS energy: -205.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1279.952802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.952802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.805686 (E_RNA) where: Base-Base interactions energy: -744.840 where: short stacking energy: -294.699 Base-Backbone interact. energy: -1.520 local terms energy: -328.445100 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -70.988 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -93.152 Dist. restrs. and SS energy: -205.147 (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: 289 Temperature: 1.000000 Total energy: -1227.696998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.696998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.896998 (E_RNA) where: Base-Base interactions energy: -691.917 where: short stacking energy: -300.633 Base-Backbone interact. energy: -0.974 local terms energy: -326.005496 where: bonds (distance) C4'-P energy: -68.490 bonds (distance) P-C4' energy: -62.142 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -94.606 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1192.861358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.861358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.874630 (E_RNA) where: Base-Base interactions energy: -674.933 where: short stacking energy: -282.369 Base-Backbone interact. energy: -2.307 local terms energy: -308.635152 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -92.234 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1128.508590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.508590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.708590 (E_RNA) where: Base-Base interactions energy: -629.985 where: short stacking energy: -254.823 Base-Backbone interact. energy: 1.575 local terms energy: -291.298876 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1132.264979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.264979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.088802 (E_RNA) where: Base-Base interactions energy: -639.497 where: short stacking energy: -258.883 Base-Backbone interact. energy: 0.129 local terms energy: -287.721142 where: bonds (distance) C4'-P energy: -60.478 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -79.824 Dist. restrs. and SS energy: -205.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1109.671197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.671197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.123828 (E_RNA) where: Base-Base interactions energy: -637.009 where: short stacking energy: -262.138 Base-Backbone interact. energy: -0.762 local terms energy: -270.352516 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: -201.547 (S_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: 289 Temperature: 1.250000 Total energy: -1089.981284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.981284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.849664 (E_RNA) where: Base-Base interactions energy: -621.454 where: short stacking energy: -267.664 Base-Backbone interact. energy: -0.686 local terms energy: -262.709139 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: -205.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1028.666930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.666930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.314053 (E_RNA) where: Base-Base interactions energy: -577.132 where: short stacking energy: -234.545 Base-Backbone interact. energy: -0.310 local terms energy: -247.872221 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: -203.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1022.476959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.476959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.237019 (E_RNA) where: Base-Base interactions energy: -567.907 where: short stacking energy: -222.695 Base-Backbone interact. energy: -0.346 local terms energy: -250.983338 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -64.069 Dist. restrs. and SS energy: -203.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1320.661926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.661926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.380340 (E_RNA) where: Base-Base interactions energy: -793.938 where: short stacking energy: -316.134 Base-Backbone interact. energy: -0.635 local terms energy: -322.807566 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -89.836 Dist. restrs. and SS energy: -203.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1279.170516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.170516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.200875 (E_RNA) where: Base-Base interactions energy: -739.849 where: short stacking energy: -297.824 Base-Backbone interact. energy: -3.070 local terms energy: -329.282710 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -90.286 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1227.037082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.037082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.931943 (E_RNA) where: Base-Base interactions energy: -697.915 where: short stacking energy: -302.815 Base-Backbone interact. energy: -1.481 local terms energy: -322.536765 where: bonds (distance) C4'-P energy: -62.690 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -99.603 Dist. restrs. and SS energy: -205.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1186.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.870398 (E_RNA) where: Base-Base interactions energy: -687.900 where: short stacking energy: -281.215 Base-Backbone interact. energy: -1.565 local terms energy: -292.404842 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -79.264 Dist. restrs. and SS energy: -205.094 (S_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: 290 Temperature: 1.100000 Total energy: -1154.407770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.407770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.607770 (E_RNA) where: Base-Base interactions energy: -636.764 where: short stacking energy: -259.475 Base-Backbone interact. energy: -1.906 local terms energy: -306.938106 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -81.156 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1127.252937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.252937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.089789 (E_RNA) where: Base-Base interactions energy: -643.325 where: short stacking energy: -260.143 Base-Backbone interact. energy: -0.120 local terms energy: -278.644379 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: -205.163 (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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1104.441525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.441525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.454590 (E_RNA) where: Base-Base interactions energy: -631.118 where: short stacking energy: -255.303 Base-Backbone interact. energy: -1.391 local terms energy: -264.945186 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -76.485 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1049.406318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.406318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.234727 (E_RNA) where: Base-Base interactions energy: -588.979 where: short stacking energy: -245.038 Base-Backbone interact. energy: -0.206 local terms energy: -255.050395 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1027.996881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.996881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.827507 (E_RNA) where: Base-Base interactions energy: -569.269 where: short stacking energy: -228.976 Base-Backbone interact. energy: -2.214 local terms energy: -251.344303 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1015.440039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.440039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.183629 (E_RNA) where: Base-Base interactions energy: -562.450 where: short stacking energy: -231.846 Base-Backbone interact. energy: 0.273 local terms energy: -250.006446 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: -203.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1313.502973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.502973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.151154 (E_RNA) where: Base-Base interactions energy: -771.771 where: short stacking energy: -314.881 Base-Backbone interact. energy: -1.878 local terms energy: -336.501400 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -75.707 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -94.013 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1262.050752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.050752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.878219 (E_RNA) where: Base-Base interactions energy: -736.041 where: short stacking energy: -304.291 Base-Backbone interact. energy: -0.662 local terms energy: -320.175322 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -86.477 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1223.149597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.149597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.806135 (E_RNA) where: Base-Base interactions energy: -709.714 where: short stacking energy: -299.859 Base-Backbone interact. energy: -1.424 local terms energy: -308.668056 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -88.148 Dist. restrs. and SS energy: -203.343 (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: 291 Temperature: 1.050000 Total energy: -1173.929360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.929360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.755511 (E_RNA) where: Base-Base interactions energy: -681.035 where: short stacking energy: -288.242 Base-Backbone interact. energy: -0.712 local terms energy: -287.009037 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -82.862 Dist. restrs. and SS energy: -205.174 (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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1151.786444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.786444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.986444 (E_RNA) where: Base-Base interactions energy: -664.342 where: short stacking energy: -267.627 Base-Backbone interact. energy: -1.265 local terms energy: -277.379754 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1148.756933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.756933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.787112 (E_RNA) where: Base-Base interactions energy: -648.347 where: short stacking energy: -273.969 Base-Backbone interact. energy: -2.265 local terms energy: -291.175814 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -85.644 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1078.769153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.769153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.226167 (E_RNA) where: Base-Base interactions energy: -604.650 where: short stacking energy: -244.229 Base-Backbone interact. energy: -2.457 local terms energy: -270.119180 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: -201.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1038.214755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.214755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.866147 (E_RNA) where: Base-Base interactions energy: -580.126 where: short stacking energy: -239.730 Base-Backbone interact. energy: -0.389 local terms energy: -254.350703 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: -203.349 (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: 291 Temperature: 1.300000 Total energy: -1009.578224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.578224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.593963 (E_RNA) where: Base-Base interactions energy: -562.453 where: short stacking energy: -215.415 Base-Backbone interact. energy: -1.091 local terms energy: -239.049966 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1008.503191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.503191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.246373 (E_RNA) where: Base-Base interactions energy: -548.044 where: short stacking energy: -213.566 Base-Backbone interact. energy: 2.918 local terms energy: -260.120529 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: -203.257 (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: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1318.968796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.968796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.792810 (E_RNA) where: Base-Base interactions energy: -803.896 where: short stacking energy: -318.755 Base-Backbone interact. energy: -1.654 local terms energy: -308.242555 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: -205.176 (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: 292 Temperature: 0.950000 Total energy: -1257.480966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.480966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.331574 (E_RNA) where: Base-Base interactions energy: -722.873 where: short stacking energy: -307.248 Base-Backbone interact. energy: -1.461 local terms energy: -327.997076 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -71.601 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -92.146 Dist. restrs. and SS energy: -205.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1222.127125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.127125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.976604 (E_RNA) where: Base-Base interactions energy: -705.888 where: short stacking energy: -295.928 Base-Backbone interact. energy: -0.491 local terms energy: -310.596873 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -90.430 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1181.914071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.914071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.736381 (E_RNA) where: Base-Base interactions energy: -690.549 where: short stacking energy: -284.046 Base-Backbone interact. energy: -1.049 local terms energy: -285.138641 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1150.772441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.772441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.799872 (E_RNA) where: Base-Base interactions energy: -654.022 where: short stacking energy: -267.826 Base-Backbone interact. energy: -0.461 local terms energy: -289.316959 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -77.485 Dist. restrs. and SS energy: -206.973 (S_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: 292 Temperature: 1.150000 Total energy: -1100.502547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.502547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.521475 (E_RNA) where: Base-Base interactions energy: -602.872 where: short stacking energy: -243.940 Base-Backbone interact. energy: -2.535 local terms energy: -288.114694 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -66.489 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -74.048 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1095.539093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.539093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.739093 (E_RNA) where: Base-Base interactions energy: -622.564 where: short stacking energy: -262.429 Base-Backbone interact. energy: -1.729 local terms energy: -262.446479 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -75.042 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1048.152288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.152288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.175832 (E_RNA) where: Base-Base interactions energy: -581.505 where: short stacking energy: -237.361 Base-Backbone interact. energy: 0.680 local terms energy: -260.350980 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1049.140721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.140721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.012056 (E_RNA) where: Base-Base interactions energy: -585.440 where: short stacking energy: -233.951 Base-Backbone interact. energy: -0.799 local terms energy: -257.772855 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: -205.129 (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: 292 Temperature: 1.350000 Total energy: -995.047997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.047997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.561150 (E_RNA) where: Base-Base interactions energy: -554.686 where: short stacking energy: -211.269 Base-Backbone interact. energy: -1.301 local terms energy: -237.574330 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: -201.487 (S_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: 293 Temperature: 0.900000 Total energy: -1321.985714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.985714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.185714 (E_RNA) where: Base-Base interactions energy: -780.082 where: short stacking energy: -325.719 Base-Backbone interact. energy: -2.637 local terms energy: -330.466611 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -98.284 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1266.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.315083 (E_RNA) where: Base-Base interactions energy: -732.884 where: short stacking energy: -312.467 Base-Backbone interact. energy: -1.351 local terms energy: -325.079901 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1219.744842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.744842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.753866 (E_RNA) where: Base-Base interactions energy: -694.841 where: short stacking energy: -295.358 Base-Backbone interact. energy: -0.639 local terms energy: -317.273553 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -89.090 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1193.238629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.238629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.873478 (E_RNA) where: Base-Base interactions energy: -679.680 where: short stacking energy: -286.429 Base-Backbone interact. energy: -0.375 local terms energy: -309.818395 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -84.774 Dist. restrs. and SS energy: -203.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1152.008259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.008259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.037912 (E_RNA) where: Base-Base interactions energy: -650.774 where: short stacking energy: -263.216 Base-Backbone interact. energy: -1.430 local terms energy: -292.834027 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -77.704 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1101.073047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.073047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.073608 (E_RNA) where: Base-Base interactions energy: -617.620 where: short stacking energy: -252.222 Base-Backbone interact. energy: -0.572 local terms energy: -275.881785 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -76.156 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1083.303975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.303975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.643875 (E_RNA) where: Base-Base interactions energy: -602.062 where: short stacking energy: -242.990 Base-Backbone interact. energy: -1.025 local terms energy: -280.556561 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -199.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1046.755681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.755681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.768676 (E_RNA) where: Base-Base interactions energy: -585.594 where: short stacking energy: -235.573 Base-Backbone interact. energy: 0.154 local terms energy: -254.329333 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1017.446503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.446503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.266169 (E_RNA) where: Base-Base interactions energy: -573.496 where: short stacking energy: -238.119 Base-Backbone interact. energy: -1.461 local terms energy: -237.308635 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -63.685 Dist. restrs. and SS energy: -205.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -993.024550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.024550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.743132 (E_RNA) where: Base-Base interactions energy: -562.755 where: short stacking energy: -224.828 Base-Backbone interact. energy: 0.644 local terms energy: -227.631864 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -58.979 Dist. restrs. and SS energy: -203.281 (S_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: 294 Temperature: 0.900000 Total energy: -1312.526532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.526532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.726532 (E_RNA) where: Base-Base interactions energy: -785.058 where: short stacking energy: -318.651 Base-Backbone interact. energy: 1.048 local terms energy: -319.716758 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -90.695 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1252.516821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.516821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.716821 (E_RNA) where: Base-Base interactions energy: -725.094 where: short stacking energy: -292.337 Base-Backbone interact. energy: -2.490 local terms energy: -316.132292 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -93.283 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1216.403161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.403161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.239696 (E_RNA) where: Base-Base interactions energy: -707.022 where: short stacking energy: -290.428 Base-Backbone interact. energy: -2.568 local terms energy: -301.650304 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -83.539 Dist. restrs. and SS energy: -205.163 (S_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: 294 Temperature: 1.050000 Total energy: -1211.183113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.183113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.793051 (E_RNA) where: Base-Base interactions energy: -705.017 where: short stacking energy: -298.400 Base-Backbone interact. energy: 0.153 local terms energy: -302.929418 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -86.784 Dist. restrs. and SS energy: -203.390 (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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1133.185404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.185404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.859251 (E_RNA) where: Base-Base interactions energy: -627.638 where: short stacking energy: -258.004 Base-Backbone interact. energy: -0.946 local terms energy: -301.275001 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -85.931 Dist. restrs. and SS energy: -203.326 (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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1113.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.307044 (E_RNA) where: Base-Base interactions energy: -630.112 where: short stacking energy: -259.916 Base-Backbone interact. energy: -1.161 local terms energy: -282.033801 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -73.756 Dist. restrs. and SS energy: -199.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1076.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.945569 (E_RNA) where: Base-Base interactions energy: -605.048 where: short stacking energy: -227.717 Base-Backbone interact. energy: -0.612 local terms energy: -271.285192 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: -199.672 (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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1048.248946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.248946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.285675 (E_RNA) where: Base-Base interactions energy: -592.052 where: short stacking energy: -233.739 Base-Backbone interact. energy: -1.835 local terms energy: -247.398967 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: -206.963 (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: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1006.682523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.682523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.579001 (E_RNA) where: Base-Base interactions energy: -566.659 where: short stacking energy: -228.916 Base-Backbone interact. energy: -1.280 local terms energy: -233.639841 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: -205.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1013.232594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.232594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.112590 (E_RNA) where: Base-Base interactions energy: -553.727 where: short stacking energy: -214.529 Base-Backbone interact. energy: 1.109 local terms energy: -255.494468 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: -205.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1321.426255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.426255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.626255 (E_RNA) where: Base-Base interactions energy: -791.093 where: short stacking energy: -310.848 Base-Backbone interact. energy: -0.462 local terms energy: -321.072063 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -53.957 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1272.315167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.315167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.146642 (E_RNA) where: Base-Base interactions energy: -743.450 where: short stacking energy: -306.306 Base-Backbone interact. energy: -1.281 local terms energy: -322.416118 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -91.207 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1195.087385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.087385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.910042 (E_RNA) where: Base-Base interactions energy: -697.103 where: short stacking energy: -292.656 Base-Backbone interact. energy: -0.971 local terms energy: -291.835691 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -87.912 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1222.033065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.033065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.040871 (E_RNA) where: Base-Base interactions energy: -709.548 where: short stacking energy: -291.747 Base-Backbone interact. energy: -1.872 local terms energy: -303.620873 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -84.303 Dist. restrs. and SS energy: -206.992 (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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1174.946984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.946984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.146984 (E_RNA) where: Base-Base interactions energy: -672.895 where: short stacking energy: -272.511 Base-Backbone interact. energy: -0.484 local terms energy: -292.768368 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -82.794 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1121.483664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.483664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.399346 (E_RNA) where: Base-Base interactions energy: -639.838 where: short stacking energy: -242.204 Base-Backbone interact. energy: -2.266 local terms energy: -274.295139 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: -205.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1066.866321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.866321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.514614 (E_RNA) where: Base-Base interactions energy: -603.452 where: short stacking energy: -244.202 Base-Backbone interact. energy: 1.204 local terms energy: -261.266437 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1025.329797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.329797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.151461 (E_RNA) where: Base-Base interactions energy: -597.996 where: short stacking energy: -230.483 Base-Backbone interact. energy: 0.040 local terms energy: -222.195354 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: -205.178 (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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1022.281562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.281562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.517209 (E_RNA) where: Base-Base interactions energy: -570.980 where: short stacking energy: -223.835 Base-Backbone interact. energy: 0.330 local terms energy: -253.867083 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -60.363 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: -197.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1061.056616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.056616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.878818 (E_RNA) where: Base-Base interactions energy: -609.932 where: short stacking energy: -240.561 Base-Backbone interact. energy: -0.595 local terms energy: -245.351992 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1333.269962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.269962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.300054 (E_RNA) where: Base-Base interactions energy: -802.740 where: short stacking energy: -311.827 Base-Backbone interact. energy: 1.580 local terms energy: -325.139683 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -88.137 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1253.772213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.772213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.972213 (E_RNA) where: Base-Base interactions energy: -716.914 where: short stacking energy: -286.679 Base-Backbone interact. energy: 1.032 local terms energy: -329.090583 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1240.398457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.398457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.402400 (E_RNA) where: Base-Base interactions energy: -718.346 where: short stacking energy: -284.449 Base-Backbone interact. energy: -1.914 local terms energy: -313.142484 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -85.410 Dist. restrs. and SS energy: -206.996 (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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1217.062179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.062179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.079182 (E_RNA) where: Base-Base interactions energy: -709.103 where: short stacking energy: -289.441 Base-Backbone interact. energy: -1.250 local terms energy: -299.725303 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -84.591 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1168.756957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.756957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.660934 (E_RNA) where: Base-Base interactions energy: -662.888 where: short stacking energy: -266.653 Base-Backbone interact. energy: -0.843 local terms energy: -299.929398 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -82.427 Dist. restrs. and SS energy: -205.096 (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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1132.151588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.151588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.168745 (E_RNA) where: Base-Base interactions energy: -642.308 where: short stacking energy: -264.424 Base-Backbone interact. energy: 1.325 local terms energy: -284.185669 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: -206.983 (S_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: -1094.922223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.922223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.219710 (E_RNA) where: Base-Base interactions energy: -602.675 where: short stacking energy: -244.482 Base-Backbone interact. energy: -3.062 local terms energy: -289.483430 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: -199.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1044.081875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.081875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.607080 (E_RNA) where: Base-Base interactions energy: -593.167 where: short stacking energy: -233.705 Base-Backbone interact. energy: -1.237 local terms energy: -248.202518 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: -201.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1053.000138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.000138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.709289 (E_RNA) where: Base-Base interactions energy: -585.156 where: short stacking energy: -253.892 Base-Backbone interact. energy: 1.694 local terms energy: -266.246922 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -71.917 Dist. restrs. and SS energy: -203.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -992.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.747737 (E_RNA) where: Base-Base interactions energy: -548.559 where: short stacking energy: -215.589 Base-Backbone interact. energy: -1.212 local terms energy: -235.976568 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1328.371315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.371315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.571315 (E_RNA) where: Base-Base interactions energy: -796.841 where: short stacking energy: -314.899 Base-Backbone interact. energy: 2.729 local terms energy: -325.459904 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -91.955 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1253.063565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.063565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.069078 (E_RNA) where: Base-Base interactions energy: -733.982 where: short stacking energy: -292.658 Base-Backbone interact. energy: 0.264 local terms energy: -312.350223 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -89.195 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1256.081533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.081533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.100619 (E_RNA) where: Base-Base interactions energy: -725.176 where: short stacking energy: -319.047 Base-Backbone interact. energy: -2.344 local terms energy: -321.580762 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -97.347 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1171.279745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.279745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.117560 (E_RNA) where: Base-Base interactions energy: -643.846 where: short stacking energy: -265.977 Base-Backbone interact. energy: -2.068 local terms energy: -320.203649 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -87.447 Dist. restrs. and SS energy: -205.162 (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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1169.005495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.005495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.012554 (E_RNA) where: Base-Base interactions energy: -669.278 where: short stacking energy: -268.444 Base-Backbone interact. energy: -2.968 local terms energy: -289.767233 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -84.970 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1132.768762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.768762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.204655 (E_RNA) where: Base-Base interactions energy: -641.860 where: short stacking energy: -265.626 Base-Backbone interact. energy: -0.513 local terms energy: -288.832312 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: -201.564 (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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1077.102252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.102252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.302252 (E_RNA) where: Base-Base interactions energy: -600.224 where: short stacking energy: -250.559 Base-Backbone interact. energy: -1.307 local terms energy: -266.771066 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1100.978166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.978166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.431161 (E_RNA) where: Base-Base interactions energy: -624.287 where: short stacking energy: -255.080 Base-Backbone interact. energy: -1.735 local terms energy: -273.408957 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -78.332 Dist. restrs. and SS energy: -201.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1014.530647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.530647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.094329 (E_RNA) where: Base-Base interactions energy: -568.285 where: short stacking energy: -233.849 Base-Backbone interact. energy: 2.646 local terms energy: -247.455096 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: -201.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1011.082336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.082336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.763356 (E_RNA) where: Base-Base interactions energy: -556.294 where: short stacking energy: -210.440 Base-Backbone interact. energy: -0.589 local terms energy: -250.880012 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: -203.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1335.683665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.683665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.722770 (E_RNA) where: Base-Base interactions energy: -805.086 where: short stacking energy: -327.093 Base-Backbone interact. energy: 0.012 local terms energy: -323.648762 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -63.092 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: -206.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1236.961546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.961546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.009328 (E_RNA) where: Base-Base interactions energy: -721.937 where: short stacking energy: -292.674 Base-Backbone interact. energy: -0.767 local terms energy: -307.305509 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: -206.952 (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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1268.491327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.491327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.182605 (E_RNA) where: Base-Base interactions energy: -751.598 where: short stacking energy: -314.815 Base-Backbone interact. energy: -0.894 local terms energy: -312.691100 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -92.376 Dist. restrs. and SS energy: -203.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1181.031391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.031391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.080652 (E_RNA) where: Base-Base interactions energy: -675.131 where: short stacking energy: -263.597 Base-Backbone interact. energy: -1.198 local terms energy: -297.751498 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -81.500 Dist. restrs. and SS energy: -206.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1164.778033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.778033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.798418 (E_RNA) where: Base-Base interactions energy: -660.901 where: short stacking energy: -282.864 Base-Backbone interact. energy: 2.198 local terms energy: -299.095833 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -79.074 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. 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: -1138.009243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.009243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.835164 (E_RNA) where: Base-Base interactions energy: -642.604 where: short stacking energy: -267.864 Base-Backbone interact. energy: 0.799 local terms energy: -291.030133 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1117.061428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.061428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.331315 (E_RNA) where: Base-Base interactions energy: -622.877 where: short stacking energy: -265.026 Base-Backbone interact. energy: -1.173 local terms energy: -293.282154 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -77.554 Dist. restrs. and SS energy: -199.730 (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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1068.733564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.733564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.737915 (E_RNA) where: Base-Base interactions energy: -611.278 where: short stacking energy: -248.532 Base-Backbone interact. energy: -0.947 local terms energy: -249.512309 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -74.422 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1010.328962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.328962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.782831 (E_RNA) where: Base-Base interactions energy: -566.407 where: short stacking energy: -219.464 Base-Backbone interact. energy: -1.097 local terms energy: -241.279280 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: -201.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1007.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.465153 (E_RNA) where: Base-Base interactions energy: -562.407 where: short stacking energy: -223.356 Base-Backbone interact. energy: -0.562 local terms energy: -244.495795 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: -199.734 (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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1323.813098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.813098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.663607 (E_RNA) where: Base-Base interactions energy: -798.392 where: short stacking energy: -304.869 Base-Backbone interact. energy: -2.490 local terms energy: -317.781027 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -73.273 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -89.079 Dist. restrs. and SS energy: -205.149 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1282.397203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.397203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.203482 (E_RNA) where: Base-Base interactions energy: -750.458 where: short stacking energy: -311.469 Base-Backbone interact. energy: -1.260 local terms energy: -325.485258 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -91.756 Dist. restrs. and SS energy: -205.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1235.928939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.928939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.762363 (E_RNA) where: Base-Base interactions energy: -708.212 where: short stacking energy: -289.872 Base-Backbone interact. energy: -2.447 local terms energy: -320.103709 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -89.414 Dist. restrs. and SS energy: -205.167 (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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1198.656663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.656663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.122165 (E_RNA) where: Base-Base interactions energy: -681.977 where: short stacking energy: -288.107 Base-Backbone interact. energy: -1.349 local terms energy: -313.795692 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -90.942 Dist. restrs. and SS energy: -201.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1141.117625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.117625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.459670 (E_RNA) where: Base-Base interactions energy: -653.505 where: short stacking energy: -271.045 Base-Backbone interact. energy: -0.438 local terms energy: -287.515987 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: -199.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1137.221405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.221405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.158139 (E_RNA) where: Base-Base interactions energy: -659.145 where: short stacking energy: -269.069 Base-Backbone interact. energy: -1.114 local terms energy: -271.898776 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -75.713 Dist. restrs. and SS energy: -205.063 (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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1115.070153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.070153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.921959 (E_RNA) where: Base-Base interactions energy: -634.103 where: short stacking energy: -250.491 Base-Backbone interact. energy: -0.542 local terms energy: -275.277109 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -81.720 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1031.943385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.943385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.781181 (E_RNA) where: Base-Base interactions energy: -579.646 where: short stacking energy: -223.611 Base-Backbone interact. energy: -1.110 local terms energy: -246.025230 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: -205.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1038.812508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.812508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.012508 (E_RNA) where: Base-Base interactions energy: -591.400 where: short stacking energy: -231.770 Base-Backbone interact. energy: 0.367 local terms energy: -238.979527 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -69.205 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1009.577521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.577521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.777521 (E_RNA) where: Base-Base interactions energy: -560.465 where: short stacking energy: -208.180 Base-Backbone interact. energy: -0.796 local terms energy: -239.516522 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -66.503 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1330.122977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.122977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.181463 (E_RNA) where: Base-Base interactions energy: -791.384 where: short stacking energy: -308.627 Base-Backbone interact. energy: -1.409 local terms energy: -330.388198 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -71.769 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -92.911 Dist. restrs. and SS energy: -206.942 (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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1270.881315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.881315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.497023 (E_RNA) where: Base-Base interactions energy: -746.569 where: short stacking energy: -302.962 Base-Backbone interact. energy: -0.413 local terms energy: -320.514855 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -95.160 Dist. restrs. and SS energy: -203.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1228.224904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.224904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.077891 (E_RNA) where: Base-Base interactions energy: -703.144 where: short stacking energy: -284.776 Base-Backbone interact. energy: -1.312 local terms energy: -318.622418 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -88.968 Dist. restrs. and SS energy: -205.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1171.378008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.378008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.056666 (E_RNA) where: Base-Base interactions energy: -659.961 where: short stacking energy: -275.784 Base-Backbone interact. energy: -1.481 local terms energy: -306.614944 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: -203.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1146.721194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.721194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.199936 (E_RNA) where: Base-Base interactions energy: -679.677 where: short stacking energy: -279.716 Base-Backbone interact. energy: -2.052 local terms energy: -263.471145 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -74.205 Dist. restrs. and SS energy: -201.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1119.111612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.111612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.112505 (E_RNA) where: Base-Base interactions energy: -640.446 where: short stacking energy: -263.314 Base-Backbone interact. energy: -1.313 local terms energy: -270.353698 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1092.843243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.843243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.509269 (E_RNA) where: Base-Base interactions energy: -613.300 where: short stacking energy: -257.402 Base-Backbone interact. energy: -0.681 local terms energy: -275.527813 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1102.600527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.600527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.114657 (E_RNA) where: Base-Base interactions energy: -633.654 where: short stacking energy: -256.561 Base-Backbone interact. energy: -2.027 local terms energy: -265.433622 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -78.346 Dist. restrs. and SS energy: -201.486 (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: 300 Temperature: 1.300000 Total energy: -1011.346809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.346809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.163339 (E_RNA) where: Base-Base interactions energy: -547.796 where: short stacking energy: -220.844 Base-Backbone interact. energy: 6.134 local terms energy: -264.501126 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: -205.183 (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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1018.616516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.616516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.627467 (E_RNA) where: Base-Base interactions energy: -568.046 where: short stacking energy: -229.833 Base-Backbone interact. energy: -0.405 local terms energy: -243.176209 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: -206.989 (S_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: 301 Temperature: 0.900000 Total energy: -1330.477915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.477915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.677915 (E_RNA) where: Base-Base interactions energy: -782.829 where: short stacking energy: -297.637 Base-Backbone interact. energy: -2.376 local terms energy: -336.473722 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -91.174 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1263.845775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.845775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.652270 (E_RNA) where: Base-Base interactions energy: -725.983 where: short stacking energy: -301.475 Base-Backbone interact. energy: -2.517 local terms energy: -330.152603 where: bonds (distance) C4'-P energy: -69.220 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -49.752 tors. eta vs tors. theta energy: -94.575 Dist. restrs. and SS energy: -205.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1234.448770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.448770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.899460 (E_RNA) where: Base-Base interactions energy: -720.505 where: short stacking energy: -298.874 Base-Backbone interact. energy: -2.390 local terms energy: -310.004067 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -62.968 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -85.285 Dist. restrs. and SS energy: -201.549 (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: 301 Temperature: 1.050000 Total energy: -1186.506777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.506777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.374320 (E_RNA) where: Base-Base interactions energy: -671.189 where: short stacking energy: -272.386 Base-Backbone interact. energy: -2.168 local terms energy: -308.017865 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: -205.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1139.615741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.615741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.297940 (E_RNA) where: Base-Base interactions energy: -637.180 where: short stacking energy: -273.664 Base-Backbone interact. energy: -1.051 local terms energy: -298.066060 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -84.012 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1090.804996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.804996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.805111 (E_RNA) where: Base-Base interactions energy: -598.233 where: short stacking energy: -238.694 Base-Backbone interact. energy: 2.870 local terms energy: -288.442172 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1069.939766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.939766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.589394 (E_RNA) where: Base-Base interactions energy: -582.088 where: short stacking energy: -232.914 Base-Backbone interact. energy: -2.266 local terms energy: -282.235764 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: -203.350 (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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1078.933258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.933258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.823027 (E_RNA) where: Base-Base interactions energy: -613.307 where: short stacking energy: -234.528 Base-Backbone interact. energy: -0.098 local terms energy: -260.417819 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -61.173 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -205.110 (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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1034.010769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.010769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.335178 (E_RNA) where: Base-Base interactions energy: -594.749 where: short stacking energy: -230.411 Base-Backbone interact. energy: -1.446 local terms energy: -238.140637 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: -199.676 (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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1014.033203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.033203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.381685 (E_RNA) where: Base-Base interactions energy: -584.253 where: short stacking energy: -226.145 Base-Backbone interact. energy: -0.740 local terms energy: -229.388944 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: -199.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1319.743547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.743547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.562958 (E_RNA) where: Base-Base interactions energy: -778.792 where: short stacking energy: -304.039 Base-Backbone interact. energy: -0.290 local terms energy: -335.480608 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -53.713 tors. eta vs tors. theta energy: -91.880 Dist. restrs. and SS energy: -205.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1270.754381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.754381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.572815 (E_RNA) where: Base-Base interactions energy: -732.750 where: short stacking energy: -305.334 Base-Backbone interact. energy: -1.443 local terms energy: -331.379199 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -91.683 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1239.450639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.450639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.490977 (E_RNA) where: Base-Base interactions energy: -719.514 where: short stacking energy: -302.593 Base-Backbone interact. energy: -0.966 local terms energy: -312.011765 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1207.745905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.745905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.242735 (E_RNA) where: Base-Base interactions energy: -704.135 where: short stacking energy: -303.887 Base-Backbone interact. energy: -0.903 local terms energy: -301.204000 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -91.063 Dist. restrs. and SS energy: -201.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1142.162061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.162061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.605270 (E_RNA) where: Base-Base interactions energy: -656.620 where: short stacking energy: -286.638 Base-Backbone interact. energy: 1.012 local terms energy: -284.996387 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: -201.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1091.264205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.264205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.844746 (E_RNA) where: Base-Base interactions energy: -616.805 where: short stacking energy: -255.898 Base-Backbone interact. energy: -1.639 local terms energy: -271.400852 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -65.940 Dist. restrs. and SS energy: -201.419 (S_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: 302 Temperature: 1.200000 Total energy: -1105.368717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.368717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.028761 (E_RNA) where: Base-Base interactions energy: -627.876 where: short stacking energy: -241.596 Base-Backbone interact. energy: -1.410 local terms energy: -272.743387 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -69.683 Dist. restrs. and SS energy: -203.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1048.972363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.972363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.453081 (E_RNA) where: Base-Base interactions energy: -580.603 where: short stacking energy: -238.571 Base-Backbone interact. energy: -1.197 local terms energy: -265.653068 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: -201.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1059.487435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.487435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.516871 (E_RNA) where: Base-Base interactions energy: -585.743 where: short stacking energy: -226.989 Base-Backbone interact. energy: -0.493 local terms energy: -266.281180 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: -206.971 (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: 302 Temperature: 1.350000 Total energy: -1016.087581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.087581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.965729 (E_RNA) where: Base-Base interactions energy: -574.493 where: short stacking energy: -230.187 Base-Backbone interact. energy: 1.059 local terms energy: -248.530758 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -70.350 Dist. restrs. and SS energy: -194.122 (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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1318.194466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.194466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.394466 (E_RNA) where: Base-Base interactions energy: -777.637 where: short stacking energy: -309.990 Base-Backbone interact. energy: -0.081 local terms energy: -331.676926 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -92.594 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1268.344925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.344925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.346644 (E_RNA) where: Base-Base interactions energy: -745.267 where: short stacking energy: -305.648 Base-Backbone interact. energy: -0.522 local terms energy: -315.557972 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -93.089 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1246.853384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.853384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.864002 (E_RNA) where: Base-Base interactions energy: -719.497 where: short stacking energy: -305.086 Base-Backbone interact. energy: -1.081 local terms energy: -319.285708 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -93.577 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1208.993439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.993439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.816132 (E_RNA) where: Base-Base interactions energy: -692.236 where: short stacking energy: -294.260 Base-Backbone interact. energy: -3.007 local terms energy: -308.573717 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -85.868 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1164.604935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.604935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.804935 (E_RNA) where: Base-Base interactions energy: -666.312 where: short stacking energy: -272.204 Base-Backbone interact. energy: -2.417 local terms energy: -287.075629 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1101.086789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.086789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.915242 (E_RNA) where: Base-Base interactions energy: -630.742 where: short stacking energy: -258.595 Base-Backbone interact. energy: -1.316 local terms energy: -263.857361 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -78.043 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1094.049923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.049923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.921198 (E_RNA) where: Base-Base interactions energy: -629.514 where: short stacking energy: -246.688 Base-Backbone interact. energy: -1.562 local terms energy: -257.845851 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: -205.129 (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: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1093.497351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.497351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.405336 (E_RNA) where: Base-Base interactions energy: -608.242 where: short stacking energy: -248.582 Base-Backbone interact. energy: -2.709 local terms energy: -277.454778 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: -205.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1023.045669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.045669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.856518 (E_RNA) where: Base-Base interactions energy: -585.770 where: short stacking energy: -236.806 Base-Backbone interact. energy: -0.950 local terms energy: -231.136473 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: -205.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1009.585589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.585589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.041484 (E_RNA) where: Base-Base interactions energy: -560.504 where: short stacking energy: -215.462 Base-Backbone interact. energy: -1.797 local terms energy: -245.740672 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: -201.544 (S_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: -1317.839136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.839136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.671445 (E_RNA) where: Base-Base interactions energy: -783.596 where: short stacking energy: -307.323 Base-Backbone interact. energy: -1.889 local terms energy: -327.186119 where: bonds (distance) C4'-P energy: -62.208 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -66.807 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -92.894 Dist. restrs. and SS energy: -205.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1262.439720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.439720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.451742 (E_RNA) where: Base-Base interactions energy: -730.371 where: short stacking energy: -302.565 Base-Backbone interact. energy: -1.244 local terms energy: -323.836513 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -94.254 Dist. restrs. and SS energy: -206.988 (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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1231.911713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.911713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.111713 (E_RNA) where: Base-Base interactions energy: -708.419 where: short stacking energy: -293.816 Base-Backbone interact. energy: -1.024 local terms energy: -313.668814 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -90.592 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1203.417422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.417422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.617422 (E_RNA) where: Base-Base interactions energy: -713.811 where: short stacking energy: -298.492 Base-Backbone interact. energy: -0.303 local terms energy: -280.503630 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -93.549 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1151.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.083746 (E_RNA) where: Base-Base interactions energy: -651.894 where: short stacking energy: -252.111 Base-Backbone interact. energy: -0.622 local terms energy: -290.567802 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -78.650 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1093.109367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.109367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.598582 (E_RNA) where: Base-Base interactions energy: -620.405 where: short stacking energy: -258.537 Base-Backbone interact. energy: 1.205 local terms energy: -272.399180 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: -201.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1099.858999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.858999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.862359 (E_RNA) where: Base-Base interactions energy: -629.633 where: short stacking energy: -260.160 Base-Backbone interact. energy: 0.150 local terms energy: -263.379402 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -77.060 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1082.503741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.503741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.790753 (E_RNA) where: Base-Base interactions energy: -601.196 where: short stacking energy: -235.410 Base-Backbone interact. energy: -1.403 local terms energy: -280.191169 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: -199.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1039.261512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.261512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.461512 (E_RNA) where: Base-Base interactions energy: -578.875 where: short stacking energy: -244.111 Base-Backbone interact. energy: 3.268 local terms energy: -254.854689 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -73.633 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1002.317320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.317320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.152001 (E_RNA) where: Base-Base interactions energy: -550.619 where: short stacking energy: -213.110 Base-Backbone interact. energy: -1.586 local terms energy: -244.946683 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: -205.165 (S_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: -1338.363881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.363881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.376033 (E_RNA) where: Base-Base interactions energy: -790.066 where: short stacking energy: -309.726 Base-Backbone interact. energy: -0.523 local terms energy: -340.786551 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -65.930 flat angles C4'-P-C4' energy: -71.651 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -92.858 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. 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: -1283.280194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.280194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.314788 (E_RNA) where: Base-Base interactions energy: -733.867 where: short stacking energy: -306.112 Base-Backbone interact. energy: -1.538 local terms energy: -340.909589 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -74.777 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -97.966 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1234.253629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.253629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.453629 (E_RNA) where: Base-Base interactions energy: -719.750 where: short stacking energy: -290.552 Base-Backbone interact. energy: 1.009 local terms energy: -306.712588 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -92.503 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1169.211625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.211625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.923317 (E_RNA) where: Base-Base interactions energy: -669.805 where: short stacking energy: -271.982 Base-Backbone interact. energy: 1.622 local terms energy: -297.740755 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -66.244 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -82.386 Dist. restrs. and SS energy: -203.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1149.102859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.102859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.302859 (E_RNA) where: Base-Base interactions energy: -665.588 where: short stacking energy: -275.270 Base-Backbone interact. energy: -1.486 local terms energy: -273.229018 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -88.603 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1119.901404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.901404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.725178 (E_RNA) where: Base-Base interactions energy: -639.944 where: short stacking energy: -272.999 Base-Backbone interact. energy: 1.818 local terms energy: -276.599174 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: -205.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1058.542703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.542703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.742703 (E_RNA) where: Base-Base interactions energy: -603.690 where: short stacking energy: -237.623 Base-Backbone interact. energy: -0.603 local terms energy: -245.449458 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1088.390199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.390199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.590199 (E_RNA) where: Base-Base interactions energy: -599.436 where: short stacking energy: -240.401 Base-Backbone interact. energy: -0.893 local terms energy: -279.260937 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -75.459 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1046.531148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.531148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.162880 (E_RNA) where: Base-Base interactions energy: -590.185 where: short stacking energy: -226.058 Base-Backbone interact. energy: -1.438 local terms energy: -253.540334 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: -201.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1001.045971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.045971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.885877 (E_RNA) where: Base-Base interactions energy: -541.978 where: short stacking energy: -213.903 Base-Backbone interact. energy: -0.382 local terms energy: -253.526005 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: -205.160 (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: 306 Temperature: 0.900000 Total energy: -1324.265730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.265730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.290698 (E_RNA) where: Base-Base interactions energy: -801.758 where: short stacking energy: -316.678 Base-Backbone interact. energy: -0.856 local terms energy: -314.676157 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -96.601 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1279.232289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.232289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.888822 (E_RNA) where: Base-Base interactions energy: -748.394 where: short stacking energy: -308.338 Base-Backbone interact. energy: -1.697 local terms energy: -325.797810 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -90.888 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1222.728319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.728319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.757808 (E_RNA) where: Base-Base interactions energy: -714.177 where: short stacking energy: -288.772 Base-Backbone interact. energy: -1.788 local terms energy: -299.792774 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -89.538 Dist. restrs. and SS energy: -206.971 (S_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: 306 Temperature: 1.050000 Total energy: -1180.412843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.412843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.247890 (E_RNA) where: Base-Base interactions energy: -673.313 where: short stacking energy: -289.672 Base-Backbone interact. energy: -0.183 local terms energy: -301.752737 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -87.862 Dist. restrs. and SS energy: -205.165 (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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1131.260350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.260350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.870802 (E_RNA) where: Base-Base interactions energy: -628.467 where: short stacking energy: -273.248 Base-Backbone interact. energy: -0.669 local terms energy: -298.734821 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -203.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1103.856302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.856302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.660686 (E_RNA) where: Base-Base interactions energy: -624.193 where: short stacking energy: -247.334 Base-Backbone interact. energy: -0.947 local terms energy: -273.520226 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -79.623 Dist. restrs. and SS energy: -205.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1070.256001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.256001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.133376 (E_RNA) where: Base-Base interactions energy: -587.273 where: short stacking energy: -242.796 Base-Backbone interact. energy: -0.346 local terms energy: -277.513908 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -71.316 Dist. restrs. and SS energy: -205.123 (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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1050.537445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.537445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.073207 (E_RNA) where: Base-Base interactions energy: -576.735 where: short stacking energy: -234.404 Base-Backbone interact. energy: 1.329 local terms energy: -273.667769 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: -201.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1054.862534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.862534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.666321 (E_RNA) where: Base-Base interactions energy: -607.677 where: short stacking energy: -234.063 Base-Backbone interact. energy: -2.189 local terms energy: -239.800178 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: -205.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -983.287902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.287902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.153990 (E_RNA) where: Base-Base interactions energy: -529.045 where: short stacking energy: -196.026 Base-Backbone interact. energy: -1.136 local terms energy: -247.972064 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: -205.134 (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: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1322.108505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.108505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.136232 (E_RNA) where: Base-Base interactions energy: -782.297 where: short stacking energy: -308.504 Base-Backbone interact. energy: -2.073 local terms energy: -330.765415 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -63.404 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -96.492 Dist. restrs. and SS energy: -206.972 (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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1278.509865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.509865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.709865 (E_RNA) where: Base-Base interactions energy: -744.617 where: short stacking energy: -317.566 Base-Backbone interact. energy: -0.786 local terms energy: -324.307365 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -90.695 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1225.343128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.343128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.792210 (E_RNA) where: Base-Base interactions energy: -709.452 where: short stacking energy: -290.111 Base-Backbone interact. energy: 1.149 local terms energy: -315.489031 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: -201.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1183.792630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.792630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.810676 (E_RNA) where: Base-Base interactions energy: -662.824 where: short stacking energy: -278.288 Base-Backbone interact. energy: -3.874 local terms energy: -310.113126 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -88.529 Dist. restrs. and SS energy: -206.982 (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: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1131.027815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.027815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.588404 (E_RNA) where: Base-Base interactions energy: -638.126 where: short stacking energy: -258.413 Base-Backbone interact. energy: 1.569 local terms energy: -293.031016 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -80.824 Dist. restrs. and SS energy: -201.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1084.835222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.835222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.165910 (E_RNA) where: Base-Base interactions energy: -612.345 where: short stacking energy: -262.675 Base-Backbone interact. energy: 5.632 local terms energy: -278.452545 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: -199.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1104.753195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.753195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.784856 (E_RNA) where: Base-Base interactions energy: -603.642 where: short stacking energy: -239.870 Base-Backbone interact. energy: -1.465 local terms energy: -292.677612 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -65.557 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -71.618 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1058.011605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.011605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.211605 (E_RNA) where: Base-Base interactions energy: -578.760 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.508 local terms energy: -269.943779 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1037.486072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.486072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.084912 (E_RNA) where: Base-Base interactions energy: -579.953 where: short stacking energy: -238.066 Base-Backbone interact. energy: -1.731 local terms energy: -254.401563 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -64.860 Dist. restrs. and SS energy: -201.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1006.108206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.108206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.555008 (E_RNA) where: Base-Base interactions energy: -571.098 where: short stacking energy: -217.612 Base-Backbone interact. energy: 1.337 local terms energy: -234.794303 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: -201.553 (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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1333.230582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.230582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.241172 (E_RNA) where: Base-Base interactions energy: -800.992 where: short stacking energy: -314.143 Base-Backbone interact. energy: -1.359 local terms energy: -323.890125 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -93.463 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1268.641322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.641322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.303090 (E_RNA) where: Base-Base interactions energy: -735.010 where: short stacking energy: -303.517 Base-Backbone interact. energy: -2.651 local terms energy: -327.641789 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -96.356 Dist. restrs. and SS energy: -203.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1198.799847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.799847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.398242 (E_RNA) where: Base-Base interactions energy: -684.240 where: short stacking energy: -303.294 Base-Backbone interact. energy: -0.576 local terms energy: -312.582268 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -90.580 Dist. restrs. and SS energy: -201.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1209.828974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.828974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.028974 (E_RNA) where: Base-Base interactions energy: -695.137 where: short stacking energy: -286.054 Base-Backbone interact. energy: 0.167 local terms energy: -306.058373 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -84.272 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1128.403797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.403797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.417197 (E_RNA) where: Base-Base interactions energy: -622.789 where: short stacking energy: -261.643 Base-Backbone interact. energy: -0.612 local terms energy: -298.016277 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -77.949 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1069.642840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.642840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.508600 (E_RNA) where: Base-Base interactions energy: -583.422 where: short stacking energy: -231.509 Base-Backbone interact. energy: 1.493 local terms energy: -282.579856 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: -205.134 (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: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1094.353068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.353068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.369082 (E_RNA) where: Base-Base interactions energy: -617.285 where: short stacking energy: -249.542 Base-Backbone interact. energy: -1.020 local terms energy: -269.064649 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: -206.984 (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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1023.624522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.624522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.305514 (E_RNA) where: Base-Base interactions energy: -554.320 where: short stacking energy: -237.267 Base-Backbone interact. energy: -0.919 local terms energy: -265.066612 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: -203.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1060.210387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.210387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.054581 (E_RNA) where: Base-Base interactions energy: -586.822 where: short stacking energy: -259.022 Base-Backbone interact. energy: -0.232 local terms energy: -267.999940 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -69.852 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: -205.156 (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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1002.889536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.889536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.792654 (E_RNA) where: Base-Base interactions energy: -574.876 where: short stacking energy: -227.628 Base-Backbone interact. energy: -0.618 local terms energy: -222.298684 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: -205.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1340.955372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.955372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.155372 (E_RNA) where: Base-Base interactions energy: -799.117 where: short stacking energy: -316.051 Base-Backbone interact. energy: 0.477 local terms energy: -333.515218 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -66.878 flat angles C4'-P-C4' energy: -69.027 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -98.394 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1285.433375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.433375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.114227 (E_RNA) where: Base-Base interactions energy: -736.805 where: short stacking energy: -302.317 Base-Backbone interact. energy: -0.424 local terms energy: -344.884775 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -67.911 flat angles C4'-P-C4' energy: -70.987 flat angles P-C4'-P energy: -49.681 tors. eta vs tors. theta energy: -98.052 Dist. restrs. and SS energy: -203.319 (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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1207.302541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.302541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.962711 (E_RNA) where: Base-Base interactions energy: -686.394 where: short stacking energy: -283.372 Base-Backbone interact. energy: 2.795 local terms energy: -320.364244 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: -203.340 (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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1217.626222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.626222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.633635 (E_RNA) where: Base-Base interactions energy: -700.501 where: short stacking energy: -306.298 Base-Backbone interact. energy: -0.925 local terms energy: -309.207831 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1137.539084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.539084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.376122 (E_RNA) where: Base-Base interactions energy: -640.860 where: short stacking energy: -268.815 Base-Backbone interact. energy: -1.288 local terms energy: -290.228245 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: -205.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1099.253729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.253729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.160411 (E_RNA) where: Base-Base interactions energy: -611.445 where: short stacking energy: -247.104 Base-Backbone interact. energy: -1.209 local terms energy: -281.506429 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -72.933 Dist. restrs. and SS energy: -205.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1093.162659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.162659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.167266 (E_RNA) where: Base-Base interactions energy: -598.098 where: short stacking energy: -237.838 Base-Backbone interact. energy: -0.656 local terms energy: -287.413211 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: -206.995 (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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1060.919013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.919013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.999189 (E_RNA) where: Base-Base interactions energy: -606.215 where: short stacking energy: -257.875 Base-Backbone interact. energy: 0.301 local terms energy: -257.084368 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: -197.920 (S_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: 309 Temperature: 1.300000 Total energy: -997.660194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.660194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.218392 (E_RNA) where: Base-Base interactions energy: -555.855 where: short stacking energy: -215.516 Base-Backbone interact. energy: -2.008 local terms energy: -238.355368 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: -201.442 (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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -985.855829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.855829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.139720 (E_RNA) where: Base-Base interactions energy: -554.661 where: short stacking energy: -226.603 Base-Backbone interact. energy: 0.970 local terms energy: -232.448479 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: -199.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1309.973038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.973038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.173038 (E_RNA) where: Base-Base interactions energy: -771.383 where: short stacking energy: -304.425 Base-Backbone interact. energy: -1.905 local terms energy: -327.885473 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -92.706 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1300.240682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.240682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.282000 (E_RNA) where: Base-Base interactions energy: -773.003 where: short stacking energy: -307.214 Base-Backbone interact. energy: -2.035 local terms energy: -318.244041 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -90.208 Dist. restrs. and SS energy: -206.959 (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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1213.645337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.645337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.660677 (E_RNA) where: Base-Base interactions energy: -694.568 where: short stacking energy: -301.984 Base-Backbone interact. energy: -0.989 local terms energy: -311.103741 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -89.102 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1207.891024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.891024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.596435 (E_RNA) where: Base-Base interactions energy: -702.579 where: short stacking energy: -281.670 Base-Backbone interact. energy: -0.671 local terms energy: -301.346278 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -60.264 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -88.397 Dist. restrs. and SS energy: -203.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1153.659020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.659020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.859020 (E_RNA) where: Base-Base interactions energy: -658.587 where: short stacking energy: -284.116 Base-Backbone interact. energy: -0.254 local terms energy: -286.017752 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -85.309 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1088.835364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.835364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.207016 (E_RNA) where: Base-Base interactions energy: -634.324 where: short stacking energy: -254.326 Base-Backbone interact. energy: 0.899 local terms energy: -255.781813 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: -199.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1076.630433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.630433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.517933 (E_RNA) where: Base-Base interactions energy: -605.034 where: short stacking energy: -251.725 Base-Backbone interact. energy: 0.589 local terms energy: -267.072711 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: -205.112 (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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1050.180924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.180924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.015439 (E_RNA) where: Base-Base interactions energy: -598.487 where: short stacking energy: -241.281 Base-Backbone interact. energy: -1.803 local terms energy: -244.725132 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: -205.165 (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: 310 Temperature: 1.300000 Total energy: -1010.913612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.913612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.686283 (E_RNA) where: Base-Base interactions energy: -563.449 where: short stacking energy: -207.990 Base-Backbone interact. energy: -1.561 local terms energy: -242.676161 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: -203.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1013.130991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.130991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.498586 (E_RNA) where: Base-Base interactions energy: -567.051 where: short stacking energy: -220.822 Base-Backbone interact. energy: -0.213 local terms energy: -246.233973 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: -199.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1305.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.013608 (E_RNA) where: Base-Base interactions energy: -752.765 where: short stacking energy: -308.036 Base-Backbone interact. energy: 0.371 local terms energy: -344.619680 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -98.250 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1309.830798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.830798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.837449 (E_RNA) where: Base-Base interactions energy: -773.174 where: short stacking energy: -308.867 Base-Backbone interact. energy: -1.574 local terms energy: -328.089737 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -72.140 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -94.951 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1221.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.506619 (E_RNA) where: Base-Base interactions energy: -708.453 where: short stacking energy: -306.785 Base-Backbone interact. energy: -1.484 local terms energy: -304.570391 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -94.500 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1162.951591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.951591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.025183 (E_RNA) where: Base-Base interactions energy: -652.540 where: short stacking energy: -285.024 Base-Backbone interact. energy: 0.653 local terms energy: -304.138077 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: -206.926 (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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1192.348242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.348242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.407575 (E_RNA) where: Base-Base interactions energy: -674.571 where: short stacking energy: -278.887 Base-Backbone interact. energy: -0.264 local terms energy: -310.572462 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: -206.941 (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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1119.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.184662 (E_RNA) where: Base-Base interactions energy: -644.303 where: short stacking energy: -261.462 Base-Backbone interact. energy: -0.819 local terms energy: -267.062374 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -75.772 Dist. restrs. and SS energy: -206.987 (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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1057.788735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.788735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.988735 (E_RNA) where: Base-Base interactions energy: -593.627 where: short stacking energy: -236.067 Base-Backbone interact. energy: 1.425 local terms energy: -256.786600 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1056.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.850160 (E_RNA) where: Base-Base interactions energy: -577.766 where: short stacking energy: -231.927 Base-Backbone interact. energy: -0.429 local terms energy: -276.655626 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: -201.492 (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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1038.738474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.738474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.195890 (E_RNA) where: Base-Base interactions energy: -578.388 where: short stacking energy: -229.581 Base-Backbone interact. energy: -0.312 local terms energy: -258.495278 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -201.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1012.905445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.905445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.828536 (E_RNA) where: Base-Base interactions energy: -565.984 where: short stacking energy: -222.374 Base-Backbone interact. energy: 4.701 local terms energy: -246.545659 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: -205.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1333.948858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.948858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.962924 (E_RNA) where: Base-Base interactions energy: -790.893 where: short stacking energy: -323.561 Base-Backbone interact. energy: -1.082 local terms energy: -334.988106 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -67.475 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -95.256 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1268.336968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.336968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.536968 (E_RNA) where: Base-Base interactions energy: -742.240 where: short stacking energy: -303.403 Base-Backbone interact. energy: -0.838 local terms energy: -316.459070 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -92.046 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1195.193180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.193180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.821903 (E_RNA) where: Base-Base interactions energy: -667.648 where: short stacking energy: -291.669 Base-Backbone interact. energy: -0.458 local terms energy: -323.715276 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -68.514 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -90.857 Dist. restrs. and SS energy: -203.371 (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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1192.130482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.130482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.148425 (E_RNA) where: Base-Base interactions energy: -668.825 where: short stacking energy: -269.519 Base-Backbone interact. energy: -1.965 local terms energy: -314.357908 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -84.574 Dist. restrs. and SS energy: -206.982 (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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1143.670694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.689629 (E_RNA) where: Base-Base interactions energy: -637.429 where: short stacking energy: -262.512 Base-Backbone interact. energy: -1.102 local terms energy: -298.158668 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -67.285 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: -206.981 (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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1101.799012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.799012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.462601 (E_RNA) where: Base-Base interactions energy: -634.290 where: short stacking energy: -259.472 Base-Backbone interact. energy: -2.113 local terms energy: -262.059599 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1062.756476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.756476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.569081 (E_RNA) where: Base-Base interactions energy: -588.788 where: short stacking energy: -247.189 Base-Backbone interact. energy: -0.684 local terms energy: -268.096870 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1050.338573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.338573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.538573 (E_RNA) where: Base-Base interactions energy: -593.122 where: short stacking energy: -253.961 Base-Backbone interact. energy: 2.234 local terms energy: -250.650393 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1038.002770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.002770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.642506 (E_RNA) where: Base-Base interactions energy: -544.615 where: short stacking energy: -225.212 Base-Backbone interact. energy: -0.376 local terms energy: -289.651628 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: -203.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -997.763707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.763707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.171213 (E_RNA) where: Base-Base interactions energy: -565.904 where: short stacking energy: -213.493 Base-Backbone interact. energy: 4.519 local terms energy: -236.785753 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: -199.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1321.352959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.352959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.255786 (E_RNA) where: Base-Base interactions energy: -782.912 where: short stacking energy: -298.980 Base-Backbone interact. energy: -2.771 local terms energy: -330.573280 where: bonds (distance) C4'-P energy: -61.235 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -91.746 Dist. restrs. and SS energy: -205.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1273.767700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.767700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.967700 (E_RNA) where: Base-Base interactions energy: -737.368 where: short stacking energy: -302.197 Base-Backbone interact. energy: -2.872 local terms energy: -324.726825 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -92.017 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1193.015956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.015956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.215956 (E_RNA) where: Base-Base interactions energy: -679.066 where: short stacking energy: -278.216 Base-Backbone interact. energy: -1.763 local terms energy: -303.386960 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -85.458 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1174.034336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.034336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.923402 (E_RNA) where: Base-Base interactions energy: -670.316 where: short stacking energy: -283.132 Base-Backbone interact. energy: -1.888 local terms energy: -296.719010 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -80.998 Dist. restrs. and SS energy: -205.111 (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: 313 Temperature: 1.100000 Total energy: -1180.656593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.656593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.658925 (E_RNA) where: Base-Base interactions energy: -670.719 where: short stacking energy: -275.716 Base-Backbone interact. energy: 0.157 local terms energy: -303.097123 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -84.727 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1144.047322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.879435 (E_RNA) where: Base-Base interactions energy: -651.892 where: short stacking energy: -262.464 Base-Backbone interact. energy: -1.073 local terms energy: -285.914761 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -77.065 Dist. restrs. and SS energy: -205.168 (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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1127.519751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.519751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.204511 (E_RNA) where: Base-Base interactions energy: -655.456 where: short stacking energy: -271.806 Base-Backbone interact. energy: -0.940 local terms energy: -267.808617 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: -203.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1066.035697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.035697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.593297 (E_RNA) where: Base-Base interactions energy: -609.224 where: short stacking energy: -234.102 Base-Backbone interact. energy: -0.897 local terms energy: -254.472884 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -201.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1041.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.105364 (E_RNA) where: Base-Base interactions energy: -593.856 where: short stacking energy: -226.981 Base-Backbone interact. energy: 0.630 local terms energy: -242.879923 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -62.818 Dist. restrs. and SS energy: -205.181 (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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1001.830701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.830701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.485677 (E_RNA) where: Base-Base interactions energy: -554.815 where: short stacking energy: -211.588 Base-Backbone interact. energy: -0.769 local terms energy: -242.901393 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: -203.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1303.851006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.851006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.681322 (E_RNA) where: Base-Base interactions energy: -757.053 where: short stacking energy: -325.072 Base-Backbone interact. energy: -1.825 local terms energy: -339.803613 where: bonds (distance) C4'-P energy: -62.222 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -100.837 Dist. restrs. and SS energy: -205.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1308.280079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.280079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.298930 (E_RNA) where: Base-Base interactions energy: -768.759 where: short stacking energy: -298.885 Base-Backbone interact. energy: -1.007 local terms energy: -331.533198 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -96.904 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1188.846703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.846703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.854763 (E_RNA) where: Base-Base interactions energy: -680.334 where: short stacking energy: -281.635 Base-Backbone interact. energy: 1.240 local terms energy: -302.760882 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -75.505 Dist. restrs. and SS energy: -206.992 (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: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1179.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.919459 (E_RNA) where: Base-Base interactions energy: -661.567 where: short stacking energy: -279.111 Base-Backbone interact. energy: -0.927 local terms energy: -308.426106 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -64.165 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -84.061 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1189.534300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.534300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.636554 (E_RNA) where: Base-Base interactions energy: -671.680 where: short stacking energy: -273.456 Base-Backbone interact. energy: -0.269 local terms energy: -319.687245 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -60.833 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -88.438 Dist. restrs. and SS energy: -197.898 (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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1117.016852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.016852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.656271 (E_RNA) where: Base-Base interactions energy: -641.422 where: short stacking energy: -262.384 Base-Backbone interact. energy: -1.046 local terms energy: -271.188416 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: -203.361 (S_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: 314 Temperature: 1.200000 Total energy: -1124.934857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.934857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.560152 (E_RNA) where: Base-Base interactions energy: -641.123 where: short stacking energy: -268.355 Base-Backbone interact. energy: -0.009 local terms energy: -280.428196 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: -203.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1096.909322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.909322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.551253 (E_RNA) where: Base-Base interactions energy: -632.244 where: short stacking energy: -253.508 Base-Backbone interact. energy: 0.374 local terms energy: -261.682017 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: -203.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1041.979571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.979571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.068289 (E_RNA) where: Base-Base interactions energy: -574.242 where: short stacking energy: -230.789 Base-Backbone interact. energy: -2.648 local terms energy: -258.179099 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: -206.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1010.321573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.321573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.808226 (E_RNA) where: Base-Base interactions energy: -559.006 where: short stacking energy: -208.137 Base-Backbone interact. energy: -0.548 local terms energy: -251.254571 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: -199.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1289.247555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.247555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.447555 (E_RNA) where: Base-Base interactions energy: -738.263 where: short stacking energy: -309.791 Base-Backbone interact. energy: -3.354 local terms energy: -338.831064 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -74.926 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -96.070 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1308.949724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.949724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.291124 (E_RNA) where: Base-Base interactions energy: -781.595 where: short stacking energy: -308.318 Base-Backbone interact. energy: -1.669 local terms energy: -326.026776 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -71.131 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -94.015 Dist. restrs. and SS energy: -199.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1176.159965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.159965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.239756 (E_RNA) where: Base-Base interactions energy: -674.369 where: short stacking energy: -276.809 Base-Backbone interact. energy: -2.295 local terms energy: -292.575022 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -76.444 Dist. restrs. and SS energy: -206.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1202.553737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.553737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.753737 (E_RNA) where: Base-Base interactions energy: -714.350 where: short stacking energy: -302.702 Base-Backbone interact. energy: 0.741 local terms energy: -280.144821 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -81.170 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1146.923309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.923309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.572558 (E_RNA) where: Base-Base interactions energy: -660.770 where: short stacking energy: -273.158 Base-Backbone interact. energy: 0.152 local terms energy: -282.954746 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: -203.351 (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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1145.690209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.690209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.157963 (E_RNA) where: Base-Base interactions energy: -661.065 where: short stacking energy: -266.365 Base-Backbone interact. energy: -1.547 local terms energy: -281.545742 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: -201.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1114.170759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.170759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.976786 (E_RNA) where: Base-Base interactions energy: -643.486 where: short stacking energy: -262.681 Base-Backbone interact. energy: -3.334 local terms energy: -262.156772 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -78.481 Dist. restrs. and SS energy: -205.194 (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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1045.267673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.267673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.094628 (E_RNA) where: Base-Base interactions energy: -579.721 where: short stacking energy: -222.039 Base-Backbone interact. energy: -0.341 local terms energy: -260.033108 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1054.614572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.614572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.265771 (E_RNA) where: Base-Base interactions energy: -604.612 where: short stacking energy: -237.948 Base-Backbone interact. energy: -1.428 local terms energy: -245.226182 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: -203.349 (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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -995.710870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.710870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.355763 (E_RNA) where: Base-Base interactions energy: -565.497 where: short stacking energy: -226.699 Base-Backbone interact. energy: -0.422 local terms energy: -226.437112 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: -203.355 (S_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: 316 Temperature: 0.900000 Total energy: -1329.663364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.663364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.863364 (E_RNA) where: Base-Base interactions energy: -802.642 where: short stacking energy: -306.451 Base-Backbone interact. energy: -1.013 local terms energy: -317.208213 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -94.925 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1279.495967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.495967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.153303 (E_RNA) where: Base-Base interactions energy: -754.008 where: short stacking energy: -301.038 Base-Backbone interact. energy: -1.471 local terms energy: -320.673480 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -73.011 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -92.370 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1206.211938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.211938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.917294 (E_RNA) where: Base-Base interactions energy: -681.488 where: short stacking energy: -306.351 Base-Backbone interact. energy: -0.684 local terms energy: -320.744892 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -46.771 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: -203.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1210.400666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.400666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.629828 (E_RNA) where: Base-Base interactions energy: -696.776 where: short stacking energy: -302.544 Base-Backbone interact. energy: -0.022 local terms energy: -317.831857 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -74.794 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -93.147 Dist. restrs. and SS energy: -195.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1179.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.645223 (E_RNA) where: Base-Base interactions energy: -672.358 where: short stacking energy: -281.059 Base-Backbone interact. energy: -0.923 local terms energy: -299.363879 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -81.316 Dist. restrs. and SS energy: -206.996 (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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1136.942496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.942496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.634343 (E_RNA) where: Base-Base interactions energy: -632.371 where: short stacking energy: -271.283 Base-Backbone interact. energy: -2.444 local terms energy: -298.819722 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -84.652 Dist. restrs. and SS energy: -203.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1108.159527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.159527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.626730 (E_RNA) where: Base-Base interactions energy: -626.793 where: short stacking energy: -253.025 Base-Backbone interact. energy: 0.006 local terms energy: -279.839363 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: -201.533 (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: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1051.813467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.813467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.817607 (E_RNA) where: Base-Base interactions energy: -595.327 where: short stacking energy: -238.499 Base-Backbone interact. energy: -0.592 local terms energy: -248.898540 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1056.639143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.639143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.905722 (E_RNA) where: Base-Base interactions energy: -588.021 where: short stacking energy: -246.233 Base-Backbone interact. energy: 1.370 local terms energy: -270.255289 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: -199.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -990.793228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.793228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.339040 (E_RNA) where: Base-Base interactions energy: -554.618 where: short stacking energy: -214.073 Base-Backbone interact. energy: -1.704 local terms energy: -233.017559 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: -201.454 (S_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: 317 Temperature: 0.900000 Total energy: -1324.163256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.163256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.363256 (E_RNA) where: Base-Base interactions energy: -789.848 where: short stacking energy: -304.413 Base-Backbone interact. energy: -4.122 local terms energy: -321.393139 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -68.388 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -91.742 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1224.258800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.258800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.458800 (E_RNA) where: Base-Base interactions energy: -694.352 where: short stacking energy: -296.472 Base-Backbone interact. energy: -0.781 local terms energy: -320.325259 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1255.860537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.860537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.060537 (E_RNA) where: Base-Base interactions energy: -742.580 where: short stacking energy: -309.678 Base-Backbone interact. energy: -0.689 local terms energy: -303.791018 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -91.057 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1219.189206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.189206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.219730 (E_RNA) where: Base-Base interactions energy: -699.708 where: short stacking energy: -296.289 Base-Backbone interact. energy: -0.529 local terms energy: -311.982255 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -89.613 Dist. restrs. and SS energy: -206.969 (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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1151.027174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.027174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.027772 (E_RNA) where: Base-Base interactions energy: -654.773 where: short stacking energy: -283.162 Base-Backbone interact. energy: -0.149 local terms energy: -289.105603 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -83.001 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1115.362390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.362390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.562390 (E_RNA) where: Base-Base interactions energy: -620.803 where: short stacking energy: -249.129 Base-Backbone interact. energy: -0.495 local terms energy: -285.263966 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -47.850 tors. eta vs tors. theta energy: -73.244 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1102.882351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.882351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.913088 (E_RNA) where: Base-Base interactions energy: -641.300 where: short stacking energy: -261.553 Base-Backbone interact. energy: -0.558 local terms energy: -254.054731 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: -206.969 (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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1069.341913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.793261 (E_RNA) where: Base-Base interactions energy: -603.402 where: short stacking energy: -234.874 Base-Backbone interact. energy: -0.198 local terms energy: -264.192847 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: -201.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1028.332367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.332367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.986755 (E_RNA) where: Base-Base interactions energy: -575.930 where: short stacking energy: -245.127 Base-Backbone interact. energy: -2.065 local terms energy: -246.991906 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -65.952 Dist. restrs. and SS energy: -203.346 (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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1022.119294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.119294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.832473 (E_RNA) where: Base-Base interactions energy: -577.025 where: short stacking energy: -233.959 Base-Backbone interact. energy: 1.591 local terms energy: -243.398938 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -64.753 Dist. restrs. and SS energy: -203.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1320.561146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.561146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.571018 (E_RNA) where: Base-Base interactions energy: -784.595 where: short stacking energy: -315.086 Base-Backbone interact. energy: -0.117 local terms energy: -328.859333 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -91.721 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1216.626375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.626375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.648189 (E_RNA) where: Base-Base interactions energy: -682.857 where: short stacking energy: -299.303 Base-Backbone interact. energy: -0.291 local terms energy: -326.500520 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -95.827 Dist. restrs. and SS energy: -206.978 (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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1233.811699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.811699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.444139 (E_RNA) where: Base-Base interactions energy: -717.792 where: short stacking energy: -305.702 Base-Backbone interact. energy: -0.856 local terms energy: -311.797086 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -66.654 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -86.867 Dist. restrs. and SS energy: -203.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1212.978435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.978435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.178435 (E_RNA) where: Base-Base interactions energy: -695.840 where: short stacking energy: -265.744 Base-Backbone interact. energy: -1.638 local terms energy: -306.700891 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -90.242 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1156.273106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.273106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.035617 (E_RNA) where: Base-Base interactions energy: -666.439 where: short stacking energy: -280.504 Base-Backbone interact. energy: -1.056 local terms energy: -285.539923 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -84.974 Dist. restrs. and SS energy: -203.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1133.696938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.696938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.153820 (E_RNA) where: Base-Base interactions energy: -649.779 where: short stacking energy: -274.220 Base-Backbone interact. energy: -1.021 local terms energy: -281.353051 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: -201.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1088.880145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.880145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.696182 (E_RNA) where: Base-Base interactions energy: -619.941 where: short stacking energy: -246.680 Base-Backbone interact. energy: 0.079 local terms energy: -263.833972 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1066.084972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.084972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.740579 (E_RNA) where: Base-Base interactions energy: -584.986 where: short stacking energy: -244.867 Base-Backbone interact. energy: -0.871 local terms energy: -276.883938 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: -203.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1016.125683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.125683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.946939 (E_RNA) where: Base-Base interactions energy: -560.307 where: short stacking energy: -226.122 Base-Backbone interact. energy: -1.230 local terms energy: -249.409197 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -995.104447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.104447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.304447 (E_RNA) where: Base-Base interactions energy: -552.312 where: short stacking energy: -214.904 Base-Backbone interact. energy: 1.004 local terms energy: -234.997365 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1318.053359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.053359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.058538 (E_RNA) where: Base-Base interactions energy: -780.017 where: short stacking energy: -310.366 Base-Backbone interact. energy: -2.336 local terms energy: -328.705651 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -73.455 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -90.005 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1250.072004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.072004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.115157 (E_RNA) where: Base-Base interactions energy: -722.171 where: short stacking energy: -305.265 Base-Backbone interact. energy: -0.500 local terms energy: -320.443963 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -91.338 Dist. restrs. and SS energy: -206.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1193.920998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.920998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.927391 (E_RNA) where: Base-Base interactions energy: -682.134 where: short stacking energy: -283.736 Base-Backbone interact. energy: -1.059 local terms energy: -303.734844 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -65.523 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -83.269 Dist. restrs. and SS energy: -206.994 (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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1231.886023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.886023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.903044 (E_RNA) where: Base-Base interactions energy: -705.005 where: short stacking energy: -279.027 Base-Backbone interact. energy: -2.158 local terms energy: -317.739712 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -87.114 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1162.176342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.176342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.376342 (E_RNA) where: Base-Base interactions energy: -667.298 where: short stacking energy: -277.481 Base-Backbone interact. energy: -2.046 local terms energy: -284.031862 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -81.481 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1129.942171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.942171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.946849 (E_RNA) where: Base-Base interactions energy: -643.573 where: short stacking energy: -259.255 Base-Backbone interact. energy: 6.431 local terms energy: -285.804386 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1108.037704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.037704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.841293 (E_RNA) where: Base-Base interactions energy: -628.567 where: short stacking energy: -267.326 Base-Backbone interact. energy: 0.103 local terms energy: -274.377913 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -82.398 Dist. restrs. and SS energy: -205.196 (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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1081.317569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.317569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.626907 (E_RNA) where: Base-Base interactions energy: -582.432 where: short stacking energy: -235.666 Base-Backbone interact. energy: -1.530 local terms energy: -297.664630 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: -199.691 (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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1019.374625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.374625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.470783 (E_RNA) where: Base-Base interactions energy: -558.055 where: short stacking energy: -210.752 Base-Backbone interact. energy: 1.806 local terms energy: -265.221906 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -63.539 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: -197.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1042.600399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.600399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.626072 (E_RNA) where: Base-Base interactions energy: -577.044 where: short stacking energy: -237.428 Base-Backbone interact. energy: -0.482 local terms energy: -258.100777 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: -206.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1310.138882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.138882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.978892 (E_RNA) where: Base-Base interactions energy: -777.508 where: short stacking energy: -322.414 Base-Backbone interact. energy: 0.225 local terms energy: -327.695953 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -90.407 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1236.174027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.174027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.070536 (E_RNA) where: Base-Base interactions energy: -723.604 where: short stacking energy: -301.232 Base-Backbone interact. energy: -1.267 local terms energy: -306.199632 where: bonds (distance) C4'-P energy: -63.936 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -47.266 tors. eta vs tors. theta energy: -84.043 Dist. restrs. and SS energy: -205.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1241.820703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.820703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.686634 (E_RNA) where: Base-Base interactions energy: -732.773 where: short stacking energy: -288.094 Base-Backbone interact. energy: -0.141 local terms energy: -303.772440 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -87.699 Dist. restrs. and SS energy: -205.134 (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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1166.466942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.466942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.920592 (E_RNA) where: Base-Base interactions energy: -672.715 where: short stacking energy: -289.910 Base-Backbone interact. energy: -1.556 local terms energy: -290.649663 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: -201.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1159.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.254932 (E_RNA) where: Base-Base interactions energy: -659.424 where: short stacking energy: -269.169 Base-Backbone interact. energy: -1.310 local terms energy: -295.520980 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -82.976 Dist. restrs. and SS energy: -203.326 (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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1135.616836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.616836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.328281 (E_RNA) where: Base-Base interactions energy: -633.772 where: short stacking energy: -261.383 Base-Backbone interact. energy: -1.176 local terms energy: -297.380283 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -80.896 Dist. restrs. and SS energy: -203.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1102.157928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.157928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.970636 (E_RNA) where: Base-Base interactions energy: -609.992 where: short stacking energy: -253.663 Base-Backbone interact. energy: -0.425 local terms energy: -286.552903 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -74.124 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1059.763381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.763381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.786808 (E_RNA) where: Base-Base interactions energy: -588.821 where: short stacking energy: -245.178 Base-Backbone interact. energy: 1.755 local terms energy: -265.720384 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -63.638 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1043.810651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.810651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.479208 (E_RNA) where: Base-Base interactions energy: -574.932 where: short stacking energy: -229.641 Base-Backbone interact. energy: -0.675 local terms energy: -264.872744 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: -203.331 (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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1032.606558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.606558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.700489 (E_RNA) where: Base-Base interactions energy: -567.012 where: short stacking energy: -226.083 Base-Backbone interact. energy: 2.373 local terms energy: -261.061405 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: -206.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1331.566965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.566965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.591847 (E_RNA) where: Base-Base interactions energy: -791.485 where: short stacking energy: -311.132 Base-Backbone interact. energy: 0.559 local terms energy: -333.665664 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -91.192 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1248.567802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.567802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.610139 (E_RNA) where: Base-Base interactions energy: -727.785 where: short stacking energy: -302.281 Base-Backbone interact. energy: -1.027 local terms energy: -312.798637 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -90.323 Dist. restrs. and SS energy: -206.958 (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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1252.217485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.217485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.239357 (E_RNA) where: Base-Base interactions energy: -721.209 where: short stacking energy: -289.579 Base-Backbone interact. energy: -1.117 local terms energy: -322.913318 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -72.094 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -93.441 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1177.687738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.687738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.887738 (E_RNA) where: Base-Base interactions energy: -663.338 where: short stacking energy: -280.178 Base-Backbone interact. energy: -1.579 local terms energy: -303.970429 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -84.120 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1138.779576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.779576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.589482 (E_RNA) where: Base-Base interactions energy: -650.029 where: short stacking energy: -262.330 Base-Backbone interact. energy: 0.711 local terms energy: -284.271789 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1102.039555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.039555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.053685 (E_RNA) where: Base-Base interactions energy: -602.213 where: short stacking energy: -268.219 Base-Backbone interact. energy: -0.426 local terms energy: -292.413849 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1112.597130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.597130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.597677 (E_RNA) where: Base-Base interactions energy: -636.645 where: short stacking energy: -263.401 Base-Backbone interact. energy: 2.023 local terms energy: -270.975187 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1076.865128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.865128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.638875 (E_RNA) where: Base-Base interactions energy: -594.683 where: short stacking energy: -252.505 Base-Backbone interact. energy: 0.586 local terms energy: -279.542498 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -80.252 Dist. restrs. and SS energy: -203.226 (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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1042.264747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.264747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.944271 (E_RNA) where: Base-Base interactions energy: -583.068 where: short stacking energy: -234.724 Base-Backbone interact. energy: 0.055 local terms energy: -255.930944 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: -203.320 (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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1001.616171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.616171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.277720 (E_RNA) where: Base-Base interactions energy: -550.221 where: short stacking energy: -215.529 Base-Backbone interact. energy: -2.599 local terms energy: -247.457593 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: -201.338 (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: 322 Temperature: 0.900000 Total energy: -1325.137094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.137094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.337094 (E_RNA) where: Base-Base interactions energy: -779.928 where: short stacking energy: -313.793 Base-Backbone interact. energy: -2.123 local terms energy: -334.285937 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -69.400 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -94.537 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1238.848922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.848922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.857284 (E_RNA) where: Base-Base interactions energy: -706.761 where: short stacking energy: -283.728 Base-Backbone interact. energy: -1.734 local terms energy: -323.362156 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -68.128 flat angles C4'-P-C4' energy: -70.433 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -90.561 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1250.836215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.836215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.647668 (E_RNA) where: Base-Base interactions energy: -743.729 where: short stacking energy: -301.024 Base-Backbone interact. energy: -2.018 local terms energy: -299.900918 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -91.217 Dist. restrs. and SS energy: -205.189 (S_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: 322 Temperature: 1.050000 Total energy: -1194.869959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.869959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.526534 (E_RNA) where: Base-Base interactions energy: -689.450 where: short stacking energy: -282.635 Base-Backbone interact. energy: -1.309 local terms energy: -300.767438 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -83.109 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1129.652707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.652707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.370814 (E_RNA) where: Base-Base interactions energy: -652.425 where: short stacking energy: -270.701 Base-Backbone interact. energy: -0.515 local terms energy: -273.430306 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: -203.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1138.021468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.021468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.109281 (E_RNA) where: Base-Base interactions energy: -643.642 where: short stacking energy: -267.924 Base-Backbone interact. energy: -0.713 local terms energy: -286.754507 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: -206.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1100.452157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.452157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.103530 (E_RNA) where: Base-Base interactions energy: -604.186 where: short stacking energy: -260.754 Base-Backbone interact. energy: -0.577 local terms energy: -292.341407 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -80.220 Dist. restrs. and SS energy: -203.349 (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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1089.565742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.565742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.437511 (E_RNA) where: Base-Base interactions energy: -614.175 where: short stacking energy: -256.165 Base-Backbone interact. energy: -1.767 local terms energy: -268.496233 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -79.527 Dist. restrs. and SS energy: -205.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1038.972346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.972346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.486699 (E_RNA) where: Base-Base interactions energy: -583.875 where: short stacking energy: -236.985 Base-Backbone interact. energy: -1.239 local terms energy: -252.372346 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: -201.486 (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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1014.981001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.981001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.508853 (E_RNA) where: Base-Base interactions energy: -582.985 where: short stacking energy: -233.531 Base-Backbone interact. energy: 1.019 local terms energy: -231.541946 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -201.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1320.122027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.122027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.322027 (E_RNA) where: Base-Base interactions energy: -785.468 where: short stacking energy: -303.544 Base-Backbone interact. energy: 3.910 local terms energy: -329.764055 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -73.212 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -94.135 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1258.465322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.465322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.665322 (E_RNA) where: Base-Base interactions energy: -720.690 where: short stacking energy: -320.752 Base-Backbone interact. energy: -1.024 local terms energy: -327.951417 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -95.975 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1260.185891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.185891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.385891 (E_RNA) where: Base-Base interactions energy: -738.138 where: short stacking energy: -286.871 Base-Backbone interact. energy: -1.793 local terms energy: -311.455265 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -88.232 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1149.269022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.269022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.272111 (E_RNA) where: Base-Base interactions energy: -648.300 where: short stacking energy: -264.387 Base-Backbone interact. energy: -0.948 local terms energy: -293.023656 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: -206.997 (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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1128.021210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.021210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.086301 (E_RNA) where: Base-Base interactions energy: -631.430 where: short stacking energy: -267.185 Base-Backbone interact. energy: -0.314 local terms energy: -289.341848 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -88.435 Dist. restrs. and SS energy: -206.935 (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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1107.439607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.439607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.451755 (E_RNA) where: Base-Base interactions energy: -625.310 where: short stacking energy: -250.529 Base-Backbone interact. energy: 3.246 local terms energy: -278.387896 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -76.832 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1098.320938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.320938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.171839 (E_RNA) where: Base-Base interactions energy: -609.462 where: short stacking energy: -241.365 Base-Backbone interact. energy: 2.909 local terms energy: -286.618707 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: -205.149 (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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1075.110976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.110976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.031777 (E_RNA) where: Base-Base interactions energy: -587.680 where: short stacking energy: -237.449 Base-Backbone interact. energy: 0.917 local terms energy: -283.268998 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: -205.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1047.035215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.035215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.048444 (E_RNA) where: Base-Base interactions energy: -575.600 where: short stacking energy: -230.111 Base-Backbone interact. energy: -0.373 local terms energy: -264.075414 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -69.355 Dist. restrs. and SS energy: -206.987 (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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1004.927494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.927494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.373071 (E_RNA) where: Base-Base interactions energy: -556.383 where: short stacking energy: -215.783 Base-Backbone interact. energy: -0.175 local terms energy: -246.815074 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: -201.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1320.317973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.317973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.517973 (E_RNA) where: Base-Base interactions energy: -792.823 where: short stacking energy: -318.220 Base-Backbone interact. energy: -1.429 local terms energy: -317.265861 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -87.869 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1249.896513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.896513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.096513 (E_RNA) where: Base-Base interactions energy: -715.132 where: short stacking energy: -308.158 Base-Backbone interact. energy: -1.221 local terms energy: -324.743667 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -92.710 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1243.663702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.663702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.677179 (E_RNA) where: Base-Base interactions energy: -728.063 where: short stacking energy: -284.108 Base-Backbone interact. energy: 2.220 local terms energy: -310.834720 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -68.922 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -89.027 Dist. restrs. and SS energy: -206.987 (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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1190.044800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.044800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.853752 (E_RNA) where: Base-Base interactions energy: -671.963 where: short stacking energy: -287.095 Base-Backbone interact. energy: -0.425 local terms energy: -312.465546 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -93.359 Dist. restrs. and SS energy: -205.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1141.539887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.539887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.585318 (E_RNA) where: Base-Base interactions energy: -663.480 where: short stacking energy: -255.393 Base-Backbone interact. energy: -0.299 local terms energy: -270.806649 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1113.254219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.254219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.922309 (E_RNA) where: Base-Base interactions energy: -617.824 where: short stacking energy: -264.107 Base-Backbone interact. energy: -0.338 local terms energy: -291.759883 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: -203.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1083.164789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.164789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.173427 (E_RNA) where: Base-Base interactions energy: -614.506 where: short stacking energy: -241.880 Base-Backbone interact. energy: -2.194 local terms energy: -259.473446 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -67.730 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1099.307837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.307837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.985988 (E_RNA) where: Base-Base interactions energy: -646.318 where: short stacking energy: -244.178 Base-Backbone interact. energy: 0.273 local terms energy: -249.941076 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: -203.322 (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: 324 Temperature: 1.300000 Total energy: -1035.939227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.939227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.775175 (E_RNA) where: Base-Base interactions energy: -591.337 where: short stacking energy: -227.733 Base-Backbone interact. energy: 0.598 local terms energy: -240.035611 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: -205.164 (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: 324 Temperature: 1.350000 Total energy: -1012.426066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.426066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.072779 (E_RNA) where: Base-Base interactions energy: -562.657 where: short stacking energy: -213.655 Base-Backbone interact. energy: -0.691 local terms energy: -245.724825 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: -203.353 (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: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1337.279583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.279583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.095747 (E_RNA) where: Base-Base interactions energy: -782.774 where: short stacking energy: -310.972 Base-Backbone interact. energy: -0.633 local terms energy: -348.689143 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -75.340 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -95.362 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1259.680901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.680901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.572703 (E_RNA) where: Base-Base interactions energy: -720.436 where: short stacking energy: -298.042 Base-Backbone interact. energy: -1.331 local terms energy: -332.805963 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -55.108 tors. eta vs tors. theta energy: -93.175 Dist. restrs. and SS energy: -205.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1248.291214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.291214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.116620 (E_RNA) where: Base-Base interactions energy: -724.603 where: short stacking energy: -307.930 Base-Backbone interact. energy: -1.305 local terms energy: -317.208222 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -90.168 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1183.093015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.093015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.117176 (E_RNA) where: Base-Base interactions energy: -674.749 where: short stacking energy: -284.409 Base-Backbone interact. energy: 0.425 local terms energy: -301.792574 where: bonds (distance) C4'-P energy: -63.754 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -87.980 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1159.810259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.810259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.819514 (E_RNA) where: Base-Base interactions energy: -641.303 where: short stacking energy: -264.388 Base-Backbone interact. energy: -2.738 local terms energy: -308.778342 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: -206.991 (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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1114.768637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.768637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.778839 (E_RNA) where: Base-Base interactions energy: -622.537 where: short stacking energy: -259.393 Base-Backbone interact. energy: 1.122 local terms energy: -286.363602 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1071.341373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.341373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.780519 (E_RNA) where: Base-Base interactions energy: -599.797 where: short stacking energy: -255.377 Base-Backbone interact. energy: -0.794 local terms energy: -271.189406 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -75.861 Dist. restrs. and SS energy: -199.561 (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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1077.287120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.287120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.313798 (E_RNA) where: Base-Base interactions energy: -604.684 where: short stacking energy: -249.490 Base-Backbone interact. energy: -0.691 local terms energy: -264.939424 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -80.031 Dist. restrs. and SS energy: -206.973 (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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1050.864751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.119821 (E_RNA) where: Base-Base interactions energy: -598.627 where: short stacking energy: -236.916 Base-Backbone interact. energy: 4.647 local terms energy: -259.139164 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: -197.745 (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: 325 Temperature: 1.350000 Total energy: -1032.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.382190 (E_RNA) where: Base-Base interactions energy: -590.380 where: short stacking energy: -240.249 Base-Backbone interact. energy: -0.428 local terms energy: -238.573323 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: -203.380 (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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1340.095220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.095220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.936115 (E_RNA) where: Base-Base interactions energy: -791.110 where: short stacking energy: -314.060 Base-Backbone interact. energy: -2.159 local terms energy: -341.667463 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -96.158 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1252.739334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.739334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.939334 (E_RNA) where: Base-Base interactions energy: -707.969 where: short stacking energy: -296.388 Base-Backbone interact. energy: -0.803 local terms energy: -335.166431 where: bonds (distance) C4'-P energy: -69.900 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -47.062 tors. eta vs tors. theta energy: -92.863 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1226.901397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.901397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.953063 (E_RNA) where: Base-Base interactions energy: -714.119 where: short stacking energy: -286.733 Base-Backbone interact. energy: -0.319 local terms energy: -305.514981 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -81.794 Dist. restrs. and SS energy: -206.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1171.008999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.008999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.032840 (E_RNA) where: Base-Base interactions energy: -656.790 where: short stacking energy: -286.678 Base-Backbone interact. energy: -0.883 local terms energy: -306.360557 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1137.637508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.637508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.283037 (E_RNA) where: Base-Base interactions energy: -654.643 where: short stacking energy: -279.139 Base-Backbone interact. energy: -1.186 local terms energy: -278.454296 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -85.511 Dist. restrs. and SS energy: -203.354 (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: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1156.852872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.852872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.052872 (E_RNA) where: Base-Base interactions energy: -674.281 where: short stacking energy: -289.762 Base-Backbone interact. energy: 0.803 local terms energy: -274.574290 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -76.688 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1096.011947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.011947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.496947 (E_RNA) where: Base-Base interactions energy: -622.477 where: short stacking energy: -258.725 Base-Backbone interact. energy: -0.547 local terms energy: -271.472310 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: -201.515 (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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1078.480301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.480301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.717058 (E_RNA) where: Base-Base interactions energy: -597.721 where: short stacking energy: -252.108 Base-Backbone interact. energy: -1.177 local terms energy: -281.818588 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: -197.763 (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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1078.674894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.674894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.683385 (E_RNA) where: Base-Base interactions energy: -592.226 where: short stacking energy: -227.165 Base-Backbone interact. energy: 0.303 local terms energy: -279.759874 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: -206.992 (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: 326 Temperature: 1.350000 Total energy: -1028.713595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.713595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.428211 (E_RNA) where: Base-Base interactions energy: -566.750 where: short stacking energy: -231.684 Base-Backbone interact. energy: 0.483 local terms energy: -259.161117 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: -203.285 (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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1326.765498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.765498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.775967 (E_RNA) where: Base-Base interactions energy: -796.247 where: short stacking energy: -311.330 Base-Backbone interact. energy: -1.960 local terms energy: -321.568769 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -92.955 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1264.747222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.747222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.750913 (E_RNA) where: Base-Base interactions energy: -734.038 where: short stacking energy: -305.738 Base-Backbone interact. energy: -0.847 local terms energy: -322.866253 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -70.234 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -90.900 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1204.345892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.345892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.066167 (E_RNA) where: Base-Base interactions energy: -687.679 where: short stacking energy: -281.583 Base-Backbone interact. energy: -0.885 local terms energy: -312.501899 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: -203.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1185.141595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.141595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.147485 (E_RNA) where: Base-Base interactions energy: -673.826 where: short stacking energy: -289.088 Base-Backbone interact. energy: -0.219 local terms energy: -304.102499 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -83.970 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1154.342601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.342601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.163564 (E_RNA) where: Base-Base interactions energy: -641.936 where: short stacking energy: -257.820 Base-Backbone interact. energy: -2.050 local terms energy: -305.177551 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -79.052 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1138.511739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.511739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.013001 (E_RNA) where: Base-Base interactions energy: -642.140 where: short stacking energy: -261.887 Base-Backbone interact. energy: 2.171 local terms energy: -297.044332 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: -201.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1111.370501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.370501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.427903 (E_RNA) where: Base-Base interactions energy: -612.468 where: short stacking energy: -250.814 Base-Backbone interact. energy: -0.579 local terms energy: -291.380407 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: -206.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1042.109761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.109761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.430958 (E_RNA) where: Base-Base interactions energy: -581.183 where: short stacking energy: -235.279 Base-Backbone interact. energy: -0.609 local terms energy: -260.639382 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: -199.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1036.929967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.929967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.421183 (E_RNA) where: Base-Base interactions energy: -585.555 where: short stacking energy: -245.059 Base-Backbone interact. energy: -0.163 local terms energy: -249.703043 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: -201.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1028.718825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.718825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.362886 (E_RNA) where: Base-Base interactions energy: -570.310 where: short stacking energy: -228.237 Base-Backbone interact. energy: 0.861 local terms energy: -255.913278 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1328.620933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.620933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.820933 (E_RNA) where: Base-Base interactions energy: -772.383 where: short stacking energy: -312.692 Base-Backbone interact. energy: 1.185 local terms energy: -348.623252 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1307.342955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.342955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.542955 (E_RNA) where: Base-Base interactions energy: -759.539 where: short stacking energy: -318.113 Base-Backbone interact. energy: -1.193 local terms energy: -337.810331 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -100.065 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1237.980964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.980964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.870009 (E_RNA) where: Base-Base interactions energy: -718.805 where: short stacking energy: -288.600 Base-Backbone interact. energy: -2.691 local terms energy: -311.373973 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: -205.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1184.563246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.563246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.408763 (E_RNA) where: Base-Base interactions energy: -664.936 where: short stacking energy: -272.393 Base-Backbone interact. energy: -1.708 local terms energy: -312.764429 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -85.729 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1138.620774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.620774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.820774 (E_RNA) where: Base-Base interactions energy: -640.938 where: short stacking energy: -272.752 Base-Backbone interact. energy: -1.028 local terms energy: -287.854122 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -79.301 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1132.666074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.666074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.989107 (E_RNA) where: Base-Base interactions energy: -649.489 where: short stacking energy: -272.664 Base-Backbone interact. energy: -0.661 local terms energy: -282.838478 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -83.591 Dist. restrs. and SS energy: -199.677 (S_DIST_RNA) chem. 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: -1091.460065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.460065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.083330 (E_RNA) where: Base-Base interactions energy: -610.340 where: short stacking energy: -249.773 Base-Backbone interact. energy: -0.616 local terms energy: -277.127654 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: -203.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1067.208313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.208313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.693145 (E_RNA) where: Base-Base interactions energy: -589.054 where: short stacking energy: -254.487 Base-Backbone interact. energy: -1.124 local terms energy: -275.515341 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: -201.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1053.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.839336 (E_RNA) where: Base-Base interactions energy: -592.137 where: short stacking energy: -252.969 Base-Backbone interact. energy: -0.516 local terms energy: -263.186179 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: -197.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1041.339304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.339304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.425143 (E_RNA) where: Base-Base interactions energy: -564.180 where: short stacking energy: -216.924 Base-Backbone interact. energy: -0.595 local terms energy: -280.649551 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -70.929 Dist. restrs. and SS energy: -195.914 (S_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: -1328.875700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.875700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.886317 (E_RNA) where: Base-Base interactions energy: -790.807 where: short stacking energy: -307.788 Base-Backbone interact. energy: 0.151 local terms energy: -331.230419 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -70.005 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -91.183 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1269.717852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.717852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.196937 (E_RNA) where: Base-Base interactions energy: -740.059 where: short stacking energy: -296.158 Base-Backbone interact. energy: -2.383 local terms energy: -325.754409 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -89.796 Dist. restrs. and SS energy: -201.521 (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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1278.567545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.567545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.587388 (E_RNA) where: Base-Base interactions energy: -735.601 where: short stacking energy: -309.891 Base-Backbone interact. energy: 0.063 local terms energy: -336.049963 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -100.557 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1146.659906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.659906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.281179 (E_RNA) where: Base-Base interactions energy: -651.519 where: short stacking energy: -262.198 Base-Backbone interact. energy: -0.379 local terms energy: -291.382480 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: -203.379 (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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1147.565589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.565589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.765589 (E_RNA) where: Base-Base interactions energy: -663.029 where: short stacking energy: -259.799 Base-Backbone interact. energy: 1.318 local terms energy: -277.054341 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -73.379 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1120.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.470584 (E_RNA) where: Base-Base interactions energy: -643.971 where: short stacking energy: -251.697 Base-Backbone interact. energy: -0.478 local terms energy: -271.022198 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -69.420 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1072.292296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.292296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.947470 (E_RNA) where: Base-Base interactions energy: -604.207 where: short stacking energy: -245.647 Base-Backbone interact. energy: 0.049 local terms energy: -264.789549 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: -203.345 (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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1063.746852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.746852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.591154 (E_RNA) where: Base-Base interactions energy: -599.188 where: short stacking energy: -255.693 Base-Backbone interact. energy: -2.272 local terms energy: -257.131567 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -78.520 Dist. restrs. and SS energy: -205.156 (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: 329 Temperature: 1.300000 Total energy: -1055.500279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.500279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.306927 (E_RNA) where: Base-Base interactions energy: -581.088 where: short stacking energy: -227.481 Base-Backbone interact. energy: -1.311 local terms energy: -278.908449 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -50.741 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: -194.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1050.461270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.461270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.152716 (E_RNA) where: Base-Base interactions energy: -594.650 where: short stacking energy: -246.882 Base-Backbone interact. energy: -0.801 local terms energy: -251.701911 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: -203.309 (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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1316.370498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.370498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.404168 (E_RNA) where: Base-Base interactions energy: -787.036 where: short stacking energy: -304.153 Base-Backbone interact. energy: 0.992 local terms energy: -323.360187 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -52.450 tors. eta vs tors. theta energy: -92.224 Dist. restrs. and SS energy: -206.966 (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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1287.440156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.440156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.469942 (E_RNA) where: Base-Base interactions energy: -752.663 where: short stacking energy: -294.763 Base-Backbone interact. energy: -2.129 local terms energy: -325.677717 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -91.355 Dist. restrs. and SS energy: -206.970 (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: 330 Temperature: 1.000000 Total energy: -1247.313172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.815645 (E_RNA) where: Base-Base interactions energy: -734.431 where: short stacking energy: -299.449 Base-Backbone interact. energy: -3.371 local terms energy: -308.014301 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -93.247 Dist. restrs. and SS energy: -201.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1169.730039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.730039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.735467 (E_RNA) where: Base-Base interactions energy: -650.864 where: short stacking energy: -277.555 Base-Backbone interact. energy: -2.930 local terms energy: -308.941369 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -85.545 Dist. restrs. and SS energy: -206.995 (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: 330 Temperature: 1.100000 Total energy: -1164.889457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.889457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.753230 (E_RNA) where: Base-Base interactions energy: -652.959 where: short stacking energy: -274.737 Base-Backbone interact. energy: -1.145 local terms energy: -305.649316 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -86.084 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1115.820802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.820802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.732608 (E_RNA) where: Base-Base interactions energy: -647.957 where: short stacking energy: -271.957 Base-Backbone interact. energy: -1.987 local terms energy: -260.787819 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -79.973 Dist. restrs. and SS energy: -205.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1104.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.929781 (E_RNA) where: Base-Base interactions energy: -631.190 where: short stacking energy: -264.120 Base-Backbone interact. energy: -0.432 local terms energy: -266.307914 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1090.514893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.514893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.999717 (E_RNA) where: Base-Base interactions energy: -630.662 where: short stacking energy: -262.206 Base-Backbone interact. energy: 1.300 local terms energy: -259.637944 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -77.129 Dist. restrs. and SS energy: -201.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1035.823217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.823217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.106064 (E_RNA) where: Base-Base interactions energy: -586.555 where: short stacking energy: -245.456 Base-Backbone interact. energy: -0.607 local terms energy: -248.944128 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -71.343 Dist. restrs. and SS energy: -199.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1039.416173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.416173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.091317 (E_RNA) where: Base-Base interactions energy: -587.479 where: short stacking energy: -233.444 Base-Backbone interact. energy: -0.377 local terms energy: -248.235331 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: -203.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1322.948080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.948080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.813518 (E_RNA) where: Base-Base interactions energy: -786.315 where: short stacking energy: -316.816 Base-Backbone interact. energy: -0.600 local terms energy: -330.898446 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -100.502 Dist. restrs. and SS energy: -205.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1286.733398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.733398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.079020 (E_RNA) where: Base-Base interactions energy: -764.739 where: short stacking energy: -310.853 Base-Backbone interact. energy: -0.827 local terms energy: -321.513306 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -96.073 Dist. restrs. and SS energy: -199.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1263.623366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.623366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.823366 (E_RNA) where: Base-Base interactions energy: -741.567 where: short stacking energy: -316.129 Base-Backbone interact. energy: -0.409 local terms energy: -312.847341 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -68.854 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -95.225 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1170.182835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.182835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.004858 (E_RNA) where: Base-Base interactions energy: -655.460 where: short stacking energy: -289.974 Base-Backbone interact. energy: -2.071 local terms energy: -307.474091 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1166.551804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.551804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.401906 (E_RNA) where: Base-Base interactions energy: -667.947 where: short stacking energy: -273.324 Base-Backbone interact. energy: -0.282 local terms energy: -293.172970 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -88.351 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1134.702496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.702496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.715353 (E_RNA) where: Base-Base interactions energy: -635.036 where: short stacking energy: -277.025 Base-Backbone interact. energy: -1.573 local terms energy: -291.105652 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: -206.987 (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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1069.384594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.384594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.408223 (E_RNA) where: Base-Base interactions energy: -596.618 where: short stacking energy: -231.516 Base-Backbone interact. energy: -0.715 local terms energy: -265.075439 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1104.054505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.585524 (E_RNA) where: Base-Base interactions energy: -640.842 where: short stacking energy: -261.325 Base-Backbone interact. energy: 0.544 local terms energy: -262.288351 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -81.835 Dist. restrs. and SS energy: -201.469 (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: 331 Temperature: 1.300000 Total energy: -1034.924846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.924846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.764210 (E_RNA) where: Base-Base interactions energy: -579.245 where: short stacking energy: -235.079 Base-Backbone interact. energy: -0.502 local terms energy: -250.017212 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: -205.161 (S_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: 331 Temperature: 1.350000 Total energy: -1037.899859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.899859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.413903 (E_RNA) where: Base-Base interactions energy: -577.899 where: short stacking energy: -238.726 Base-Backbone interact. energy: -1.048 local terms energy: -257.467092 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: -201.486 (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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1294.297791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.297791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.497791 (E_RNA) where: Base-Base interactions energy: -758.782 where: short stacking energy: -317.452 Base-Backbone interact. energy: -1.383 local terms energy: -325.332375 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -89.206 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1298.043910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.043910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.061093 (E_RNA) where: Base-Base interactions energy: -781.662 where: short stacking energy: -310.722 Base-Backbone interact. energy: 0.570 local terms energy: -309.969479 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -92.030 Dist. restrs. and SS energy: -206.983 (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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1259.963368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.963368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.826681 (E_RNA) where: Base-Base interactions energy: -733.610 where: short stacking energy: -298.605 Base-Backbone interact. energy: -1.027 local terms energy: -320.189524 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -92.261 Dist. restrs. and SS energy: -205.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1172.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.043202 (E_RNA) where: Base-Base interactions energy: -668.482 where: short stacking energy: -276.548 Base-Backbone interact. energy: -1.856 local terms energy: -298.705241 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1158.064963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.075447 (E_RNA) where: Base-Base interactions energy: -662.330 where: short stacking energy: -289.302 Base-Backbone interact. energy: -0.316 local terms energy: -288.429216 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1121.858153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.858153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.327606 (E_RNA) where: Base-Base interactions energy: -633.628 where: short stacking energy: -262.320 Base-Backbone interact. energy: -1.990 local terms energy: -284.709797 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -73.039 Dist. restrs. and SS energy: -201.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1098.391852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.391852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.413963 (E_RNA) where: Base-Base interactions energy: -615.593 where: short stacking energy: -253.572 Base-Backbone interact. energy: -0.859 local terms energy: -274.962308 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -72.770 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1052.731370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.731370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.763226 (E_RNA) where: Base-Base interactions energy: -586.391 where: short stacking energy: -246.511 Base-Backbone interact. energy: 0.966 local terms energy: -260.338028 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -79.176 Dist. restrs. and SS energy: -206.968 (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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1062.708295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.708295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.250266 (E_RNA) where: Base-Base interactions energy: -593.896 where: short stacking energy: -243.035 Base-Backbone interact. energy: -0.583 local terms energy: -266.772059 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: -201.458 (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: 332 Temperature: 1.350000 Total energy: -983.241342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.241342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.740944 (E_RNA) where: Base-Base interactions energy: -546.376 where: short stacking energy: -216.531 Base-Backbone interact. energy: -1.455 local terms energy: -233.909577 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: -201.500 (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: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1302.672105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.672105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.872105 (E_RNA) where: Base-Base interactions energy: -754.121 where: short stacking energy: -312.122 Base-Backbone interact. energy: -4.368 local terms energy: -335.383372 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -94.216 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1304.899057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.899057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.927786 (E_RNA) where: Base-Base interactions energy: -768.387 where: short stacking energy: -310.771 Base-Backbone interact. energy: -1.717 local terms energy: -327.824210 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -65.278 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -95.818 Dist. restrs. and SS energy: -206.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1259.344738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.344738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.544738 (E_RNA) where: Base-Base interactions energy: -735.790 where: short stacking energy: -300.216 Base-Backbone interact. energy: -0.888 local terms energy: -313.867368 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -91.151 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1204.722877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.722877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.733508 (E_RNA) where: Base-Base interactions energy: -673.932 where: short stacking energy: -280.718 Base-Backbone interact. energy: -0.729 local terms energy: -323.072445 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -66.028 flat angles C4'-P-C4' energy: -69.861 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1170.549480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.549480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.363566 (E_RNA) where: Base-Base interactions energy: -655.819 where: short stacking energy: -281.977 Base-Backbone interact. energy: -1.655 local terms energy: -307.889784 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -86.168 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1099.268585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.268585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.287022 (E_RNA) where: Base-Base interactions energy: -604.531 where: short stacking energy: -248.608 Base-Backbone interact. energy: -1.856 local terms energy: -285.900040 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1102.013890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.013890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.871748 (E_RNA) where: Base-Base interactions energy: -621.171 where: short stacking energy: -246.514 Base-Backbone interact. energy: -0.800 local terms energy: -274.901122 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: -205.142 (S_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: 333 Temperature: 1.250000 Total energy: -1058.097961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.097961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.749894 (E_RNA) where: Base-Base interactions energy: -591.883 where: short stacking energy: -234.346 Base-Backbone interact. energy: -0.460 local terms energy: -262.406427 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: -203.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1030.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.579266 (E_RNA) where: Base-Base interactions energy: -568.008 where: short stacking energy: -225.336 Base-Backbone interact. energy: -1.408 local terms energy: -256.162936 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: -205.185 (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: 333 Temperature: 1.350000 Total energy: -975.989887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.989887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.351836 (E_RNA) where: Base-Base interactions energy: -556.835 where: short stacking energy: -223.254 Base-Backbone interact. energy: 0.623 local terms energy: -220.140147 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: -199.638 (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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1315.551533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.551533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.560812 (E_RNA) where: Base-Base interactions energy: -776.239 where: short stacking energy: -309.333 Base-Backbone interact. energy: -1.487 local terms energy: -330.834762 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -93.141 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1288.383646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.383646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.205656 (E_RNA) where: Base-Base interactions energy: -766.467 where: short stacking energy: -312.065 Base-Backbone interact. energy: -1.844 local terms energy: -314.895155 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -88.289 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1281.707023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.707023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.726462 (E_RNA) where: Base-Base interactions energy: -747.484 where: short stacking energy: -312.068 Base-Backbone interact. energy: -2.631 local terms energy: -324.611733 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -95.282 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1153.463392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.463392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.663392 (E_RNA) where: Base-Base interactions energy: -644.900 where: short stacking energy: -265.515 Base-Backbone interact. energy: -2.883 local terms energy: -296.881065 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1178.651913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.651913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.497119 (E_RNA) where: Base-Base interactions energy: -672.663 where: short stacking energy: -287.331 Base-Backbone interact. energy: -2.177 local terms energy: -298.656695 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -67.541 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: -205.155 (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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1107.136763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.136763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.952359 (E_RNA) where: Base-Base interactions energy: -634.164 where: short stacking energy: -259.078 Base-Backbone interact. energy: -0.018 local terms energy: -267.770762 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1088.582943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.582943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.330246 (E_RNA) where: Base-Base interactions energy: -606.800 where: short stacking energy: -252.694 Base-Backbone interact. energy: -1.763 local terms energy: -276.766734 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -72.878 Dist. restrs. and SS energy: -203.253 (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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1063.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.211367 (E_RNA) where: Base-Base interactions energy: -584.259 where: short stacking energy: -226.669 Base-Backbone interact. energy: -0.982 local terms energy: -268.969838 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: -208.800 (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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1035.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.560965 (E_RNA) where: Base-Base interactions energy: -570.342 where: short stacking energy: -225.675 Base-Backbone interact. energy: -0.800 local terms energy: -262.419020 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -66.888 Dist. restrs. and SS energy: -201.547 (S_DIST_RNA) chem. 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: -1001.667264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.667264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.689410 (E_RNA) where: Base-Base interactions energy: -545.990 where: short stacking energy: -195.402 Base-Backbone interact. energy: 0.588 local terms energy: -249.287561 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1329.689023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.689023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.889023 (E_RNA) where: Base-Base interactions energy: -795.138 where: short stacking energy: -302.254 Base-Backbone interact. energy: -0.053 local terms energy: -325.698816 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -71.012 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -96.495 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1278.952249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.952249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.952605 (E_RNA) where: Base-Base interactions energy: -752.529 where: short stacking energy: -312.898 Base-Backbone interact. energy: -1.283 local terms energy: -318.141175 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -90.373 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1257.571585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.571585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.632559 (E_RNA) where: Base-Base interactions energy: -737.686 where: short stacking energy: -305.657 Base-Backbone interact. energy: -2.010 local terms energy: -310.935934 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -92.094 Dist. restrs. and SS energy: -206.939 (S_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: 335 Temperature: 1.050000 Total energy: -1164.735959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.735959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.213591 (E_RNA) where: Base-Base interactions energy: -667.558 where: short stacking energy: -280.831 Base-Backbone interact. energy: 4.020 local terms energy: -299.675115 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -84.433 Dist. restrs. and SS energy: -201.522 (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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1148.565331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.565331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.478717 (E_RNA) where: Base-Base interactions energy: -642.974 where: short stacking energy: -262.337 Base-Backbone interact. energy: 0.866 local terms energy: -301.370766 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -74.408 Dist. restrs. and SS energy: -205.087 (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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1105.851895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.851895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.530524 (E_RNA) where: Base-Base interactions energy: -615.507 where: short stacking energy: -261.991 Base-Backbone interact. energy: -0.975 local terms energy: -286.048534 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: -203.321 (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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1088.335176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.335176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.342537 (E_RNA) where: Base-Base interactions energy: -601.183 where: short stacking energy: -259.143 Base-Backbone interact. energy: -0.291 local terms energy: -279.868459 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -79.799 Dist. restrs. and SS energy: -206.993 (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: 335 Temperature: 1.250000 Total energy: -1048.016147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.016147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.518179 (E_RNA) where: Base-Base interactions energy: -568.858 where: short stacking energy: -229.383 Base-Backbone interact. energy: -0.163 local terms energy: -277.497449 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: -201.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1025.660887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.660887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.199886 (E_RNA) where: Base-Base interactions energy: -569.387 where: short stacking energy: -223.545 Base-Backbone interact. energy: -0.590 local terms energy: -254.222341 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: -201.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1009.667359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.667359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.347855 (E_RNA) where: Base-Base interactions energy: -565.931 where: short stacking energy: -221.238 Base-Backbone interact. energy: -1.136 local terms energy: -239.280927 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: -203.320 (S_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: -1340.166877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.166877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.366877 (E_RNA) where: Base-Base interactions energy: -806.415 where: short stacking energy: -316.313 Base-Backbone interact. energy: -1.858 local terms energy: -323.093982 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -93.242 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1274.146649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.146649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.853885 (E_RNA) where: Base-Base interactions energy: -734.858 where: short stacking energy: -300.814 Base-Backbone interact. energy: -0.797 local terms energy: -335.198014 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -94.500 Dist. restrs. and SS energy: -203.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1258.361192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.361192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.561192 (E_RNA) where: Base-Base interactions energy: -733.234 where: short stacking energy: -298.979 Base-Backbone interact. energy: 1.446 local terms energy: -317.773155 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -70.193 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -92.973 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1166.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.093465 (E_RNA) where: Base-Base interactions energy: -665.158 where: short stacking energy: -288.094 Base-Backbone interact. energy: -0.203 local terms energy: -295.732948 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -85.520 Dist. restrs. and SS energy: -205.155 (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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1147.920041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.920041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.028619 (E_RNA) where: Base-Base interactions energy: -655.090 where: short stacking energy: -280.892 Base-Backbone interact. energy: -0.518 local terms energy: -296.421198 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -83.942 Dist. restrs. and SS energy: -195.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1108.763818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.763818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.469970 (E_RNA) where: Base-Base interactions energy: -616.474 where: short stacking energy: -262.697 Base-Backbone interact. energy: -0.225 local terms energy: -288.771600 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -79.832 Dist. restrs. and SS energy: -203.294 (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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1095.812665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.812665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.665287 (E_RNA) where: Base-Base interactions energy: -614.171 where: short stacking energy: -251.573 Base-Backbone interact. energy: -0.529 local terms energy: -275.965760 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: -205.147 (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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1034.719338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.719338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.575620 (E_RNA) where: Base-Base interactions energy: -576.943 where: short stacking energy: -230.991 Base-Backbone interact. energy: -0.020 local terms energy: -252.612211 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: -205.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1034.757585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.757585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.778335 (E_RNA) where: Base-Base interactions energy: -567.908 where: short stacking energy: -220.156 Base-Backbone interact. energy: -1.401 local terms energy: -258.469977 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1015.532409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.532409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.015878 (E_RNA) where: Base-Base interactions energy: -565.965 where: short stacking energy: -229.608 Base-Backbone interact. energy: -1.808 local terms energy: -246.243385 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: -201.517 (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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1348.460724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.460724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.464799 (E_RNA) where: Base-Base interactions energy: -816.993 where: short stacking energy: -326.649 Base-Backbone interact. energy: -2.272 local terms energy: -322.199751 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -94.218 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1285.815726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.815726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.675701 (E_RNA) where: Base-Base interactions energy: -752.121 where: short stacking energy: -325.317 Base-Backbone interact. energy: -0.474 local terms energy: -328.080934 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -99.857 Dist. restrs. and SS energy: -205.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1255.142640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.142640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.342640 (E_RNA) where: Base-Base interactions energy: -728.852 where: short stacking energy: -289.328 Base-Backbone interact. energy: -2.171 local terms energy: -315.319627 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -86.147 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1194.899045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.899045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.581755 (E_RNA) where: Base-Base interactions energy: -686.451 where: short stacking energy: -282.113 Base-Backbone interact. energy: -1.020 local terms energy: -304.110847 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: -203.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1144.558814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.558814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.825771 (E_RNA) where: Base-Base interactions energy: -670.983 where: short stacking energy: -268.264 Base-Backbone interact. energy: -1.368 local terms energy: -272.474648 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -73.918 Dist. restrs. and SS energy: -199.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1101.901542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.901542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.395198 (E_RNA) where: Base-Base interactions energy: -615.773 where: short stacking energy: -248.651 Base-Backbone interact. energy: -2.366 local terms energy: -282.255767 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -83.307 Dist. restrs. and SS energy: -201.506 (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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1081.071234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.071234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.079398 (E_RNA) where: Base-Base interactions energy: -615.911 where: short stacking energy: -253.691 Base-Backbone interact. energy: -0.406 local terms energy: -257.762250 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1043.450357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.450357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.013786 (E_RNA) where: Base-Base interactions energy: -579.570 where: short stacking energy: -240.241 Base-Backbone interact. energy: -2.382 local terms energy: -260.062486 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -71.250 Dist. restrs. and SS energy: -201.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1033.760703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.760703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.427869 (E_RNA) where: Base-Base interactions energy: -564.031 where: short stacking energy: -230.386 Base-Backbone interact. energy: -0.305 local terms energy: -266.092253 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: -203.333 (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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1009.507373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.507373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.512262 (E_RNA) where: Base-Base interactions energy: -572.392 where: short stacking energy: -223.872 Base-Backbone interact. energy: -1.240 local terms energy: -228.880159 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1333.699672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.699672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.715113 (E_RNA) where: Base-Base interactions energy: -802.719 where: short stacking energy: -320.041 Base-Backbone interact. energy: -1.198 local terms energy: -322.797511 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -69.393 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -93.881 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1298.907054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.907054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.107054 (E_RNA) where: Base-Base interactions energy: -752.650 where: short stacking energy: -299.072 Base-Backbone interact. energy: -2.666 local terms energy: -334.791157 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -63.513 flat angles C4'-P-C4' energy: -67.596 flat angles P-C4'-P energy: -56.534 tors. eta vs tors. theta energy: -98.168 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1249.565516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.565516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.594514 (E_RNA) where: Base-Base interactions energy: -735.867 where: short stacking energy: -307.516 Base-Backbone interact. energy: -2.327 local terms energy: -304.400976 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -94.381 Dist. restrs. and SS energy: -206.971 (S_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: 338 Temperature: 1.050000 Total energy: -1179.111101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.111101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.622983 (E_RNA) where: Base-Base interactions energy: -669.880 where: short stacking energy: -282.300 Base-Backbone interact. energy: -1.342 local terms energy: -306.401345 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: -201.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1131.133284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.133284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.974873 (E_RNA) where: Base-Base interactions energy: -635.484 where: short stacking energy: -253.769 Base-Backbone interact. energy: -2.323 local terms energy: -288.167183 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -76.502 Dist. restrs. and SS energy: -205.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1121.579170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.579170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.301142 (E_RNA) where: Base-Base interactions energy: -635.538 where: short stacking energy: -263.347 Base-Backbone interact. energy: -1.138 local terms energy: -281.625298 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: -203.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1087.676955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.676955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.693506 (E_RNA) where: Base-Base interactions energy: -621.088 where: short stacking energy: -262.680 Base-Backbone interact. energy: -0.640 local terms energy: -258.965345 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1038.574978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.574978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.971698 (E_RNA) where: Base-Base interactions energy: -585.403 where: short stacking energy: -228.299 Base-Backbone interact. energy: -0.776 local terms energy: -252.793435 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: -199.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1050.642935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.642935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.288027 (E_RNA) where: Base-Base interactions energy: -611.243 where: short stacking energy: -244.552 Base-Backbone interact. energy: -0.332 local terms energy: -235.712384 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -74.775 Dist. restrs. and SS energy: -203.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1017.911567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.911567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.123014 (E_RNA) where: Base-Base interactions energy: -579.761 where: short stacking energy: -231.697 Base-Backbone interact. energy: 0.767 local terms energy: -241.128772 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: -197.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1320.045250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.045250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.245250 (E_RNA) where: Base-Base interactions energy: -774.292 where: short stacking energy: -302.800 Base-Backbone interact. energy: -2.087 local terms energy: -334.866608 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -67.086 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -92.926 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1278.675342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.675342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.580405 (E_RNA) where: Base-Base interactions energy: -763.241 where: short stacking energy: -302.288 Base-Backbone interact. energy: -2.422 local terms energy: -307.917037 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -89.999 Dist. restrs. and SS energy: -205.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1259.484466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.484466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.487137 (E_RNA) where: Base-Base interactions energy: -746.404 where: short stacking energy: -301.864 Base-Backbone interact. energy: -0.039 local terms energy: -306.044695 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -91.659 Dist. restrs. and SS energy: -206.997 (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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1140.171515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.171515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.993545 (E_RNA) where: Base-Base interactions energy: -649.099 where: short stacking energy: -277.984 Base-Backbone interact. energy: 1.438 local terms energy: -287.332436 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -82.573 Dist. restrs. and SS energy: -205.178 (S_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: 339 Temperature: 1.100000 Total energy: -1144.699513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.699513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.567006 (E_RNA) where: Base-Base interactions energy: -648.178 where: short stacking energy: -270.282 Base-Backbone interact. energy: 0.040 local terms energy: -291.428268 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -72.214 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -74.936 Dist. restrs. and SS energy: -205.133 (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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1109.064137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.064137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.910655 (E_RNA) where: Base-Base interactions energy: -642.637 where: short stacking energy: -259.056 Base-Backbone interact. energy: -2.442 local terms energy: -258.832216 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: -205.153 (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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1082.507281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.507281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.508164 (E_RNA) where: Base-Base interactions energy: -611.566 where: short stacking energy: -231.552 Base-Backbone interact. energy: -0.635 local terms energy: -263.306979 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1042.526168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.526168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.726168 (E_RNA) where: Base-Base interactions energy: -580.990 where: short stacking energy: -225.113 Base-Backbone interact. energy: -1.870 local terms energy: -250.866367 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1062.011502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.011502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.022850 (E_RNA) where: Base-Base interactions energy: -587.309 where: short stacking energy: -242.188 Base-Backbone interact. energy: -0.880 local terms energy: -266.834738 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: -206.989 (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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1031.670671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.670671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.695358 (E_RNA) where: Base-Base interactions energy: -597.251 where: short stacking energy: -242.424 Base-Backbone interact. energy: 1.350 local terms energy: -228.794534 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1319.255932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.255932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.455932 (E_RNA) where: Base-Base interactions energy: -768.651 where: short stacking energy: -312.323 Base-Backbone interact. energy: -2.387 local terms energy: -339.417809 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -65.350 flat angles C4'-P-C4' energy: -70.082 flat angles P-C4'-P energy: -52.903 tors. eta vs tors. theta energy: -95.682 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1312.185108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.185108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.186459 (E_RNA) where: Base-Base interactions energy: -792.495 where: short stacking energy: -311.477 Base-Backbone interact. energy: -3.282 local terms energy: -309.408725 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -95.655 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1263.862366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.862366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.733697 (E_RNA) where: Base-Base interactions energy: -723.915 where: short stacking energy: -292.154 Base-Backbone interact. energy: 0.619 local terms energy: -335.438492 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -94.159 Dist. restrs. and SS energy: -205.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1171.590872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.590872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.435798 (E_RNA) where: Base-Base interactions energy: -659.536 where: short stacking energy: -261.665 Base-Backbone interact. energy: -1.735 local terms energy: -305.165347 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: -205.155 (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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1128.852062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.852062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.669189 (E_RNA) where: Base-Base interactions energy: -631.907 where: short stacking energy: -265.921 Base-Backbone interact. energy: 0.877 local terms energy: -292.638946 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1116.055007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.055007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.326940 (E_RNA) where: Base-Base interactions energy: -641.728 where: short stacking energy: -267.560 Base-Backbone interact. energy: -0.182 local terms energy: -274.416806 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: -199.728 (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: 340 Temperature: 1.200000 Total energy: -1068.912663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.912663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.568260 (E_RNA) where: Base-Base interactions energy: -600.772 where: short stacking energy: -251.574 Base-Backbone interact. energy: -2.707 local terms energy: -262.089149 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: -203.344 (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: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1041.151344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.151344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.161345 (E_RNA) where: Base-Base interactions energy: -575.444 where: short stacking energy: -225.896 Base-Backbone interact. energy: -1.544 local terms energy: -257.172958 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1041.339037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.339037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.995065 (E_RNA) where: Base-Base interactions energy: -583.386 where: short stacking energy: -220.510 Base-Backbone interact. energy: 2.929 local terms energy: -257.537618 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: -203.344 (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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1048.323404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.323404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.194958 (E_RNA) where: Base-Base interactions energy: -596.001 where: short stacking energy: -229.970 Base-Backbone interact. energy: -0.806 local terms energy: -246.388154 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: -205.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1307.673752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.673752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.559013 (E_RNA) where: Base-Base interactions energy: -765.934 where: short stacking energy: -314.337 Base-Backbone interact. energy: -1.985 local terms energy: -334.639391 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -73.713 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -90.428 Dist. restrs. and SS energy: -205.115 (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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1249.483221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.483221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.683221 (E_RNA) where: Base-Base interactions energy: -722.655 where: short stacking energy: -284.246 Base-Backbone interact. energy: -1.167 local terms energy: -316.860887 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -67.655 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -86.556 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1260.492317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.492317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.154710 (E_RNA) where: Base-Base interactions energy: -748.505 where: short stacking energy: -294.511 Base-Backbone interact. energy: 0.709 local terms energy: -309.358709 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -66.283 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -86.887 Dist. restrs. and SS energy: -203.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1193.153687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.153687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.616486 (E_RNA) where: Base-Base interactions energy: -691.942 where: short stacking energy: -299.248 Base-Backbone interact. energy: -0.350 local terms energy: -299.324206 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -95.980 Dist. restrs. and SS energy: -201.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1133.111713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.111713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.945512 (E_RNA) where: Base-Base interactions energy: -632.025 where: short stacking energy: -269.633 Base-Backbone interact. energy: 1.253 local terms energy: -297.173608 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1136.059738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.059738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.726141 (E_RNA) where: Base-Base interactions energy: -663.946 where: short stacking energy: -264.017 Base-Backbone interact. energy: -1.334 local terms energy: -267.446296 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. 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: -1074.385114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.385114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.392116 (E_RNA) where: Base-Base interactions energy: -592.638 where: short stacking energy: -231.591 Base-Backbone interact. energy: 1.047 local terms energy: -275.801036 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -72.432 Dist. restrs. and SS energy: -206.993 (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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1042.535470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.535470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.825031 (E_RNA) where: Base-Base interactions energy: -596.076 where: short stacking energy: -252.535 Base-Backbone interact. energy: -0.403 local terms energy: -248.346581 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: -197.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1036.009466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.009466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.467370 (E_RNA) where: Base-Base interactions energy: -586.390 where: short stacking energy: -236.162 Base-Backbone interact. energy: -0.426 local terms energy: -249.650491 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: -199.542 (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: 341 Temperature: 1.350000 Total energy: -1021.400219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.400219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.048165 (E_RNA) where: Base-Base interactions energy: -584.865 where: short stacking energy: -219.437 Base-Backbone interact. energy: 0.696 local terms energy: -233.878997 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: -203.352 (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: 342 Temperature: 0.900000 Total energy: -1316.265003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.265003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.929134 (E_RNA) where: Base-Base interactions energy: -790.293 where: short stacking energy: -311.990 Base-Backbone interact. energy: -1.664 local terms energy: -320.972869 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -71.217 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1255.848375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.848375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.540573 (E_RNA) where: Base-Base interactions energy: -733.325 where: short stacking energy: -290.793 Base-Backbone interact. energy: -0.753 local terms energy: -318.462491 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -94.806 Dist. restrs. and SS energy: -203.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1186.592580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.592580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.615831 (E_RNA) where: Base-Base interactions energy: -670.367 where: short stacking energy: -277.368 Base-Backbone interact. energy: -4.102 local terms energy: -305.146779 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -82.452 Dist. restrs. and SS energy: -206.977 (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: 342 Temperature: 1.050000 Total energy: -1266.580551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.580551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.587983 (E_RNA) where: Base-Base interactions energy: -759.890 where: short stacking energy: -301.149 Base-Backbone interact. energy: 0.648 local terms energy: -300.345230 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -89.227 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1135.781259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.781259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.235031 (E_RNA) where: Base-Base interactions energy: -658.167 where: short stacking energy: -275.876 Base-Backbone interact. energy: -0.188 local terms energy: -275.880246 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -79.688 Dist. restrs. and SS energy: -201.546 (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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1140.274850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.274850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.289131 (E_RNA) where: Base-Base interactions energy: -663.220 where: short stacking energy: -252.802 Base-Backbone interact. energy: 4.232 local terms energy: -274.301184 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1062.497543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.497543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.219190 (E_RNA) where: Base-Base interactions energy: -582.718 where: short stacking energy: -237.670 Base-Backbone interact. energy: 2.130 local terms energy: -278.631273 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: -203.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1063.033912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.033912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.035827 (E_RNA) where: Base-Base interactions energy: -591.495 where: short stacking energy: -249.561 Base-Backbone interact. energy: -0.438 local terms energy: -264.102445 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: -206.998 (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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1041.871270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.871270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.826984 (E_RNA) where: Base-Base interactions energy: -566.544 where: short stacking energy: -228.507 Base-Backbone interact. energy: 1.905 local terms energy: -281.187306 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -69.459 Dist. restrs. and SS energy: -196.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1011.919408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.919408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.744038 (E_RNA) where: Base-Base interactions energy: -568.359 where: short stacking energy: -212.638 Base-Backbone interact. energy: -0.124 local terms energy: -238.261414 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1312.199963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.199963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.201818 (E_RNA) where: Base-Base interactions energy: -778.022 where: short stacking energy: -311.011 Base-Backbone interact. energy: -2.293 local terms energy: -324.886794 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -96.917 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1254.527134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.527134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.355927 (E_RNA) where: Base-Base interactions energy: -735.096 where: short stacking energy: -293.721 Base-Backbone interact. energy: -1.018 local terms energy: -313.241649 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -92.142 Dist. restrs. and SS energy: -205.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1196.364041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.364041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.383489 (E_RNA) where: Base-Base interactions energy: -690.529 where: short stacking energy: -284.277 Base-Backbone interact. energy: -0.866 local terms energy: -297.989068 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1265.735211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.735211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.739423 (E_RNA) where: Base-Base interactions energy: -747.734 where: short stacking energy: -305.918 Base-Backbone interact. energy: -0.057 local terms energy: -310.947812 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -91.460 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1156.686100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.686100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.693777 (E_RNA) where: Base-Base interactions energy: -672.585 where: short stacking energy: -292.844 Base-Backbone interact. energy: -2.527 local terms energy: -274.581485 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -74.935 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1141.832290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.832290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.712187 (E_RNA) where: Base-Base interactions energy: -647.903 where: short stacking energy: -263.491 Base-Backbone interact. energy: -0.630 local terms energy: -288.179201 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: -205.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1057.559214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.559214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.362447 (E_RNA) where: Base-Base interactions energy: -584.344 where: short stacking energy: -238.801 Base-Backbone interact. energy: 2.651 local terms energy: -270.669520 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: -205.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1053.800966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.800966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.227182 (E_RNA) where: Base-Base interactions energy: -594.915 where: short stacking energy: -235.971 Base-Backbone interact. energy: 3.014 local terms energy: -260.326659 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: -201.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1023.605977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.605977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.623263 (E_RNA) where: Base-Base interactions energy: -564.196 where: short stacking energy: -221.056 Base-Backbone interact. energy: 0.524 local terms energy: -252.951021 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: -206.983 (S_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: 343 Temperature: 1.350000 Total energy: -1008.897712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.897712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.710408 (E_RNA) where: Base-Base interactions energy: -575.019 where: short stacking energy: -223.334 Base-Backbone interact. energy: -1.833 local terms energy: -226.858523 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1317.706833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.706833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.364522 (E_RNA) where: Base-Base interactions energy: -782.180 where: short stacking energy: -308.119 Base-Backbone interact. energy: -1.124 local terms energy: -331.060687 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -90.223 Dist. restrs. and SS energy: -203.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1273.265643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.265643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.465643 (E_RNA) where: Base-Base interactions energy: -743.834 where: short stacking energy: -308.272 Base-Backbone interact. energy: -1.986 local terms energy: -318.645139 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1300.909326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.909326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.916221 (E_RNA) where: Base-Base interactions energy: -785.078 where: short stacking energy: -299.619 Base-Backbone interact. energy: -1.875 local terms energy: -306.963517 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -68.525 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -89.570 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1188.139503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.139503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.907542 (E_RNA) where: Base-Base interactions energy: -685.295 where: short stacking energy: -281.741 Base-Backbone interact. energy: -0.882 local terms energy: -298.731022 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -82.178 Dist. restrs. and SS energy: -203.232 (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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1155.152692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.152692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.352692 (E_RNA) where: Base-Base interactions energy: -665.400 where: short stacking energy: -275.114 Base-Backbone interact. energy: -0.356 local terms energy: -280.596454 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1120.491379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.491379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.303466 (E_RNA) where: Base-Base interactions energy: -631.108 where: short stacking energy: -255.546 Base-Backbone interact. energy: 0.283 local terms energy: -284.478510 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1086.033409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.033409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.755563 (E_RNA) where: Base-Base interactions energy: -610.992 where: short stacking energy: -256.266 Base-Backbone interact. energy: 0.036 local terms energy: -271.799382 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: -203.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1062.462882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.462882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.391815 (E_RNA) where: Base-Base interactions energy: -596.103 where: short stacking energy: -251.161 Base-Backbone interact. energy: 2.489 local terms energy: -263.777354 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: -205.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1037.958443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.958443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.788520 (E_RNA) where: Base-Base interactions energy: -572.404 where: short stacking energy: -229.077 Base-Backbone interact. energy: 2.022 local terms energy: -262.406624 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: -205.170 (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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1037.948141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.948141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.623024 (E_RNA) where: Base-Base interactions energy: -588.682 where: short stacking energy: -216.477 Base-Backbone interact. energy: 1.097 local terms energy: -247.038393 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: -203.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1323.725585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.725585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.728063 (E_RNA) where: Base-Base interactions energy: -770.480 where: short stacking energy: -315.568 Base-Backbone interact. energy: -2.081 local terms energy: -344.166584 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -98.842 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1288.149753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.149753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.152938 (E_RNA) where: Base-Base interactions energy: -758.148 where: short stacking energy: -310.393 Base-Backbone interact. energy: -0.045 local terms energy: -322.960657 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: -206.997 (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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1272.930166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.930166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.130166 (E_RNA) where: Base-Base interactions energy: -744.833 where: short stacking energy: -290.779 Base-Backbone interact. energy: -2.102 local terms energy: -317.195115 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -90.431 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1161.328970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.328970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.498458 (E_RNA) where: Base-Base interactions energy: -675.197 where: short stacking energy: -266.427 Base-Backbone interact. energy: -1.716 local terms energy: -286.585408 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: -197.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1166.223176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.223176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.028159 (E_RNA) where: Base-Base interactions energy: -651.563 where: short stacking energy: -264.152 Base-Backbone interact. energy: -2.164 local terms energy: -307.300898 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -66.989 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -78.829 Dist. restrs. and SS energy: -205.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1130.091874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.091874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.728208 (E_RNA) where: Base-Base interactions energy: -626.534 where: short stacking energy: -259.861 Base-Backbone interact. energy: -0.935 local terms energy: -299.259934 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -63.287 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -86.053 Dist. restrs. and SS energy: -203.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1049.997273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.997273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.031554 (E_RNA) where: Base-Base interactions energy: -578.893 where: short stacking energy: -236.154 Base-Backbone interact. energy: -2.293 local terms energy: -261.846246 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: -206.966 (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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1062.573209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.573209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.929899 (E_RNA) where: Base-Base interactions energy: -608.240 where: short stacking energy: -243.542 Base-Backbone interact. energy: -1.821 local terms energy: -252.869399 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: -199.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1064.839785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.839785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.390823 (E_RNA) where: Base-Base interactions energy: -577.304 where: short stacking energy: -230.585 Base-Backbone interact. energy: -1.081 local terms energy: -285.005920 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -74.981 Dist. restrs. and SS energy: -201.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1027.784877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.784877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.516649 (E_RNA) where: Base-Base interactions energy: -597.199 where: short stacking energy: -223.672 Base-Backbone interact. energy: 1.176 local terms energy: -228.494093 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: -203.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1289.157941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.157941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.173262 (E_RNA) where: Base-Base interactions energy: -747.722 where: short stacking energy: -306.084 Base-Backbone interact. energy: 2.264 local terms energy: -336.715161 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -94.800 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1304.895174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.895174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.095174 (E_RNA) where: Base-Base interactions energy: -770.386 where: short stacking energy: -309.763 Base-Backbone interact. energy: -1.402 local terms energy: -324.307599 where: bonds (distance) C4'-P energy: -60.066 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -91.114 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1283.312764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.312764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.140545 (E_RNA) where: Base-Base interactions energy: -761.268 where: short stacking energy: -297.365 Base-Backbone interact. energy: -1.289 local terms energy: -315.583566 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -87.328 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1186.408163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.408163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.608163 (E_RNA) where: Base-Base interactions energy: -669.937 where: short stacking energy: -278.312 Base-Backbone interact. energy: -0.585 local terms energy: -307.085915 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -72.175 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -84.035 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1167.585127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.585127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.267723 (E_RNA) where: Base-Base interactions energy: -663.237 where: short stacking energy: -284.740 Base-Backbone interact. energy: -1.977 local terms energy: -299.053406 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: -203.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1122.816846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.816846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.848505 (E_RNA) where: Base-Base interactions energy: -645.617 where: short stacking energy: -261.157 Base-Backbone interact. energy: -1.943 local terms energy: -268.288957 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -72.494 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1080.524457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.531442 (E_RNA) where: Base-Base interactions energy: -610.593 where: short stacking energy: -245.375 Base-Backbone interact. energy: -0.343 local terms energy: -262.595439 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: -206.993 (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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1042.176275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.176275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.868718 (E_RNA) where: Base-Base interactions energy: -573.693 where: short stacking energy: -235.205 Base-Backbone interact. energy: -0.431 local terms energy: -264.745072 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: -203.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1053.556399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.556399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.601063 (E_RNA) where: Base-Base interactions energy: -596.952 where: short stacking energy: -237.578 Base-Backbone interact. energy: -0.541 local terms energy: -249.108845 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1009.703067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.703067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.753795 (E_RNA) where: Base-Base interactions energy: -561.727 where: short stacking energy: -223.030 Base-Backbone interact. energy: 0.890 local terms energy: -241.917186 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: -206.949 (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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1295.589072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.589072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.259803 (E_RNA) where: Base-Base interactions energy: -756.522 where: short stacking energy: -313.138 Base-Backbone interact. energy: 0.961 local terms energy: -336.699035 where: bonds (distance) C4'-P energy: -64.067 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -96.927 Dist. restrs. and SS energy: -203.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1277.945370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.945370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.647048 (E_RNA) where: Base-Base interactions energy: -737.890 where: short stacking energy: -300.208 Base-Backbone interact. energy: -2.283 local terms energy: -334.474539 where: bonds (distance) C4'-P energy: -69.729 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -95.418 Dist. restrs. and SS energy: -203.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1279.483626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.483626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.504216 (E_RNA) where: Base-Base interactions energy: -757.399 where: short stacking energy: -290.928 Base-Backbone interact. energy: -2.193 local terms energy: -312.911911 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -88.097 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1182.795349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.795349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.835494 (E_RNA) where: Base-Base interactions energy: -683.339 where: short stacking energy: -294.779 Base-Backbone interact. energy: -2.138 local terms energy: -290.358561 where: bonds (distance) C4'-P energy: -57.142 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -87.000 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1173.744369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.744369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.944369 (E_RNA) where: Base-Base interactions energy: -684.948 where: short stacking energy: -285.697 Base-Backbone interact. energy: -1.792 local terms energy: -278.203813 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -76.683 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1158.184019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.184019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.007348 (E_RNA) where: Base-Base interactions energy: -662.162 where: short stacking energy: -255.771 Base-Backbone interact. energy: -1.422 local terms energy: -289.423167 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1074.305369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.305369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.128637 (E_RNA) where: Base-Base interactions energy: -610.516 where: short stacking energy: -250.499 Base-Backbone interact. energy: -0.189 local terms energy: -258.423840 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -61.067 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1096.780073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.780073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.340814 (E_RNA) where: Base-Base interactions energy: -612.955 where: short stacking energy: -268.514 Base-Backbone interact. energy: 1.247 local terms energy: -283.632761 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -76.293 Dist. restrs. and SS energy: -201.439 (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: 347 Temperature: 1.300000 Total energy: -1038.224149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.224149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.849670 (E_RNA) where: Base-Base interactions energy: -569.373 where: short stacking energy: -215.938 Base-Backbone interact. energy: -1.540 local terms energy: -263.936329 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: -203.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -986.197232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.197232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.095421 (E_RNA) where: Base-Base interactions energy: -553.736 where: short stacking energy: -218.399 Base-Backbone interact. energy: -1.654 local terms energy: -225.704992 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: -205.102 (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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1292.009343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.009343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.901316 (E_RNA) where: Base-Base interactions energy: -764.407 where: short stacking energy: -309.640 Base-Backbone interact. energy: -1.029 local terms energy: -321.464566 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -93.645 Dist. restrs. and SS energy: -205.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1301.604734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.604734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.453990 (E_RNA) where: Base-Base interactions energy: -769.618 where: short stacking energy: -290.349 Base-Backbone interact. energy: -0.803 local terms energy: -326.032872 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1283.161390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.161390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.002739 (E_RNA) where: Base-Base interactions energy: -755.167 where: short stacking energy: -290.664 Base-Backbone interact. energy: -2.190 local terms energy: -320.646138 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -81.346 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1185.520429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.520429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.807687 (E_RNA) where: Base-Base interactions energy: -666.369 where: short stacking energy: -278.644 Base-Backbone interact. energy: -2.393 local terms energy: -317.046211 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: -199.713 (S_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: 348 Temperature: 1.100000 Total energy: -1168.681129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.681129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.600849 (E_RNA) where: Base-Base interactions energy: -678.625 where: short stacking energy: -284.869 Base-Backbone interact. energy: -1.932 local terms energy: -283.043532 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: -205.080 (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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1130.600803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.600803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.162236 (E_RNA) where: Base-Base interactions energy: -648.910 where: short stacking energy: -278.538 Base-Backbone interact. energy: -0.225 local terms energy: -280.027128 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -78.866 Dist. restrs. and SS energy: -201.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1122.220713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.220713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.910849 (E_RNA) where: Base-Base interactions energy: -641.535 where: short stacking energy: -273.229 Base-Backbone interact. energy: 3.047 local terms energy: -280.422713 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -78.217 Dist. restrs. and SS energy: -203.310 (S_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: 348 Temperature: 1.250000 Total energy: -1103.195795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.195795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.027114 (E_RNA) where: Base-Base interactions energy: -627.178 where: short stacking energy: -270.817 Base-Backbone interact. energy: -1.478 local terms energy: -269.370661 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: -205.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1033.940565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.940565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.052113 (E_RNA) where: Base-Base interactions energy: -584.940 where: short stacking energy: -239.064 Base-Backbone interact. energy: 0.513 local terms energy: -246.624703 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: -202.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1008.578014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.578014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.109614 (E_RNA) where: Base-Base interactions energy: -580.089 where: short stacking energy: -240.694 Base-Backbone interact. energy: -2.385 local terms energy: -224.635605 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: -201.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1293.905340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.905340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.747084 (E_RNA) where: Base-Base interactions energy: -752.663 where: short stacking energy: -316.580 Base-Backbone interact. energy: -1.099 local terms energy: -334.985012 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -66.080 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -92.467 Dist. restrs. and SS energy: -205.158 (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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1285.900053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.900053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.919920 (E_RNA) where: Base-Base interactions energy: -749.025 where: short stacking energy: -315.625 Base-Backbone interact. energy: -2.209 local terms energy: -327.685043 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -94.003 Dist. restrs. and SS energy: -206.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1262.264953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.264953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.283247 (E_RNA) where: Base-Base interactions energy: -744.069 where: short stacking energy: -286.485 Base-Backbone interact. energy: -1.384 local terms energy: -309.830099 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -92.157 Dist. restrs. and SS energy: -206.982 (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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1177.223764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.223764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.230786 (E_RNA) where: Base-Base interactions energy: -674.147 where: short stacking energy: -271.174 Base-Backbone interact. energy: -0.472 local terms energy: -295.612031 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1185.418097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.418097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.271136 (E_RNA) where: Base-Base interactions energy: -681.413 where: short stacking energy: -288.017 Base-Backbone interact. energy: -0.949 local terms energy: -297.909636 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -83.353 Dist. restrs. and SS energy: -205.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1137.373738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.373738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.401700 (E_RNA) where: Base-Base interactions energy: -657.175 where: short stacking energy: -253.616 Base-Backbone interact. energy: 2.408 local terms energy: -275.634207 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -73.202 Dist. restrs. and SS energy: -206.972 (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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1111.721842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.721842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.722869 (E_RNA) where: Base-Base interactions energy: -635.264 where: short stacking energy: -266.592 Base-Backbone interact. energy: -0.500 local terms energy: -268.958394 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1073.369974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.369974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.376745 (E_RNA) where: Base-Base interactions energy: -588.820 where: short stacking energy: -245.617 Base-Backbone interact. energy: -0.360 local terms energy: -277.196783 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1066.895380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.895380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.739946 (E_RNA) where: Base-Base interactions energy: -588.446 where: short stacking energy: -222.118 Base-Backbone interact. energy: -0.463 local terms energy: -272.830777 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: -205.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1010.064594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.064594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.724520 (E_RNA) where: Base-Base interactions energy: -570.135 where: short stacking energy: -214.252 Base-Backbone interact. energy: -0.229 local terms energy: -236.360635 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: -203.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1288.125846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.125846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.790285 (E_RNA) where: Base-Base interactions energy: -750.366 where: short stacking energy: -307.146 Base-Backbone interact. energy: 3.262 local terms energy: -337.686817 where: bonds (distance) C4'-P energy: -64.704 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -97.527 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1300.756457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.756457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.771796 (E_RNA) where: Base-Base interactions energy: -763.155 where: short stacking energy: -299.297 Base-Backbone interact. energy: -1.880 local terms energy: -328.736362 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -64.730 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -89.509 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1269.261365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.261365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.005853 (E_RNA) where: Base-Base interactions energy: -734.432 where: short stacking energy: -316.890 Base-Backbone interact. energy: -0.651 local terms energy: -330.922812 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -72.776 flat angles P-C4'-P energy: -51.092 tors. eta vs tors. theta energy: -97.579 Dist. restrs. and SS energy: -203.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1175.704052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.704052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.714904 (E_RNA) where: Base-Base interactions energy: -672.688 where: short stacking energy: -287.243 Base-Backbone interact. energy: 2.026 local terms energy: -298.052603 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -65.385 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -85.833 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1158.861493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.861493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.970319 (E_RNA) where: Base-Base interactions energy: -672.071 where: short stacking energy: -291.975 Base-Backbone interact. energy: -0.635 local terms energy: -288.264318 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: -197.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1148.082812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.082812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.734685 (E_RNA) where: Base-Base interactions energy: -656.663 where: short stacking energy: -281.840 Base-Backbone interact. energy: -0.377 local terms energy: -287.695336 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -71.473 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -87.622 Dist. restrs. and SS energy: -203.348 (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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1100.244704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.244704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.266343 (E_RNA) where: Base-Base interactions energy: -621.608 where: short stacking energy: -271.226 Base-Backbone interact. energy: -0.481 local terms energy: -271.177268 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -74.981 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1057.175194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.175194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.867325 (E_RNA) where: Base-Base interactions energy: -589.845 where: short stacking energy: -238.577 Base-Backbone interact. energy: -2.724 local terms energy: -261.298734 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: -203.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1055.945089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.945089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.809320 (E_RNA) where: Base-Base interactions energy: -589.857 where: short stacking energy: -244.236 Base-Backbone interact. energy: -1.293 local terms energy: -259.659199 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1061.628983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.628983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.059976 (E_RNA) where: Base-Base interactions energy: -606.408 where: short stacking energy: -230.692 Base-Backbone interact. energy: -0.601 local terms energy: -253.050438 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: -201.569 (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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1297.805246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.805246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.693645 (E_RNA) where: Base-Base interactions energy: -758.355 where: short stacking energy: -297.024 Base-Backbone interact. energy: -0.945 local terms energy: -333.393331 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -70.666 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -89.038 Dist. restrs. and SS energy: -205.112 (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: 351 Temperature: 0.950000 Total energy: -1284.266337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.266337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.466337 (E_RNA) where: Base-Base interactions energy: -751.903 where: short stacking energy: -306.273 Base-Backbone interact. energy: 0.627 local terms energy: -324.189871 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -91.222 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1283.489509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.489509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.322026 (E_RNA) where: Base-Base interactions energy: -760.811 where: short stacking energy: -293.704 Base-Backbone interact. energy: -1.467 local terms energy: -316.043595 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -86.461 Dist. restrs. and SS energy: -205.167 (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: 351 Temperature: 1.050000 Total energy: -1187.191876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.191876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.219774 (E_RNA) where: Base-Base interactions energy: -666.927 where: short stacking energy: -283.869 Base-Backbone interact. energy: -0.928 local terms energy: -312.364387 where: bonds (distance) C4'-P energy: -62.917 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: -206.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1177.704138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.704138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.580639 (E_RNA) where: Base-Base interactions energy: -675.999 where: short stacking energy: -271.225 Base-Backbone interact. energy: -0.365 local terms energy: -296.217264 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -86.329 Dist. restrs. and SS energy: -205.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1160.990297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.990297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.845194 (E_RNA) where: Base-Base interactions energy: -678.569 where: short stacking energy: -280.324 Base-Backbone interact. energy: -0.916 local terms energy: -276.360026 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -78.659 Dist. restrs. and SS energy: -205.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1101.832736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.832736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.302078 (E_RNA) where: Base-Base interactions energy: -641.714 where: short stacking energy: -264.212 Base-Backbone interact. energy: 0.008 local terms energy: -258.595793 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: -201.531 (S_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: 351 Temperature: 1.250000 Total energy: -1120.229211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.229211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.747352 (E_RNA) where: Base-Base interactions energy: -627.445 where: short stacking energy: -265.251 Base-Backbone interact. energy: -0.120 local terms energy: -291.181764 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: -201.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1022.340725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.340725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.772659 (E_RNA) where: Base-Base interactions energy: -583.419 where: short stacking energy: -237.857 Base-Backbone interact. energy: -0.623 local terms energy: -238.730616 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: -199.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1071.610572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.610572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.745985 (E_RNA) where: Base-Base interactions energy: -612.815 where: short stacking energy: -241.953 Base-Backbone interact. energy: 1.438 local terms energy: -262.369149 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: -197.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1303.509923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.509923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.527265 (E_RNA) where: Base-Base interactions energy: -770.910 where: short stacking energy: -316.346 Base-Backbone interact. energy: -0.519 local terms energy: -325.098433 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -70.854 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -93.761 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1285.480716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.480716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.482441 (E_RNA) where: Base-Base interactions energy: -752.697 where: short stacking energy: -309.833 Base-Backbone interact. energy: -1.343 local terms energy: -324.442659 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -92.796 Dist. restrs. and SS energy: -206.998 (S_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: 352 Temperature: 1.000000 Total energy: -1263.683847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.683847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.543890 (E_RNA) where: Base-Base interactions energy: -748.006 where: short stacking energy: -299.057 Base-Backbone interact. energy: -1.427 local terms energy: -309.111140 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -91.705 Dist. restrs. and SS energy: -205.140 (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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1165.291831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.291831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.192642 (E_RNA) where: Base-Base interactions energy: -652.587 where: short stacking energy: -278.729 Base-Backbone interact. energy: -1.599 local terms energy: -306.006210 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -87.005 Dist. restrs. and SS energy: -205.099 (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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1173.542206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.542206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.406722 (E_RNA) where: Base-Base interactions energy: -670.217 where: short stacking energy: -279.191 Base-Backbone interact. energy: -0.506 local terms energy: -297.683837 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -82.068 Dist. restrs. and SS energy: -205.135 (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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1153.825081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.825081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.098382 (E_RNA) where: Base-Base interactions energy: -657.976 where: short stacking energy: -269.522 Base-Backbone interact. energy: -0.536 local terms energy: -297.587216 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: -197.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1115.540440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.540440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.574767 (E_RNA) where: Base-Base interactions energy: -630.435 where: short stacking energy: -245.648 Base-Backbone interact. energy: -2.036 local terms energy: -276.104645 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -81.532 Dist. restrs. and SS energy: -206.966 (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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1088.731163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.731163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.427237 (E_RNA) where: Base-Base interactions energy: -636.490 where: short stacking energy: -253.096 Base-Backbone interact. energy: -0.670 local terms energy: -248.267401 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -75.040 Dist. restrs. and SS energy: -203.304 (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: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1060.659562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.659562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.670526 (E_RNA) where: Base-Base interactions energy: -580.672 where: short stacking energy: -230.964 Base-Backbone interact. energy: -1.524 local terms energy: -271.473812 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: -206.989 (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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1024.577941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.577941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.427970 (E_RNA) where: Base-Base interactions energy: -587.428 where: short stacking energy: -229.133 Base-Backbone interact. energy: 1.921 local terms energy: -233.921561 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: -205.150 (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: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1312.796752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.796752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.832748 (E_RNA) where: Base-Base interactions energy: -777.768 where: short stacking energy: -316.901 Base-Backbone interact. energy: -1.671 local terms energy: -326.393588 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -94.728 Dist. restrs. and SS energy: -206.964 (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: 353 Temperature: 0.950000 Total energy: -1292.300525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.300525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.618526 (E_RNA) where: Base-Base interactions energy: -778.170 where: short stacking energy: -305.380 Base-Backbone interact. energy: -3.334 local terms energy: -311.115362 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: -199.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1271.856634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.856634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.862137 (E_RNA) where: Base-Base interactions energy: -731.547 where: short stacking energy: -303.581 Base-Backbone interact. energy: -1.320 local terms energy: -331.995824 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -93.675 Dist. restrs. and SS energy: -206.994 (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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1189.707136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.707136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.712375 (E_RNA) where: Base-Base interactions energy: -694.179 where: short stacking energy: -268.306 Base-Backbone interact. energy: -2.590 local terms energy: -285.943576 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: -206.995 (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: 353 Temperature: 1.100000 Total energy: -1122.585074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.585074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.628021 (E_RNA) where: Base-Base interactions energy: -617.094 where: short stacking energy: -261.126 Base-Backbone interact. energy: -0.417 local terms energy: -298.116793 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: -206.957 (S_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: 353 Temperature: 1.150000 Total energy: -1154.414800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.414800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.428503 (E_RNA) where: Base-Base interactions energy: -655.189 where: short stacking energy: -279.275 Base-Backbone interact. energy: -0.161 local terms energy: -292.077854 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -69.502 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -81.752 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1111.249545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.249545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.449545 (E_RNA) where: Base-Base interactions energy: -627.674 where: short stacking energy: -244.419 Base-Backbone interact. energy: 0.567 local terms energy: -275.341920 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1098.210251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.210251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.258355 (E_RNA) where: Base-Base interactions energy: -614.662 where: short stacking energy: -243.887 Base-Backbone interact. energy: -1.536 local terms energy: -275.060321 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -80.208 Dist. restrs. and SS energy: -206.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1064.063803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.063803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.908347 (E_RNA) where: Base-Base interactions energy: -617.795 where: short stacking energy: -250.560 Base-Backbone interact. energy: -0.785 local terms energy: -242.328427 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: -203.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1017.465724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.465724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.316383 (E_RNA) where: Base-Base interactions energy: -565.685 where: short stacking energy: -227.981 Base-Backbone interact. energy: 0.635 local terms energy: -247.266129 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: -205.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1309.846320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.846320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.659807 (E_RNA) where: Base-Base interactions energy: -769.152 where: short stacking energy: -317.942 Base-Backbone interact. energy: -3.804 local terms energy: -331.704228 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -94.616 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1273.833052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.833052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.674328 (E_RNA) where: Base-Base interactions energy: -738.084 where: short stacking energy: -298.454 Base-Backbone interact. energy: -1.108 local terms energy: -329.482838 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -69.483 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -91.242 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1253.056937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.056937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.256937 (E_RNA) where: Base-Base interactions energy: -740.162 where: short stacking energy: -293.345 Base-Backbone interact. energy: -0.952 local terms energy: -303.142919 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -92.186 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1189.408144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.408144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.248354 (E_RNA) where: Base-Base interactions energy: -681.537 where: short stacking energy: -284.846 Base-Backbone interact. energy: -1.049 local terms energy: -301.662130 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -84.855 Dist. restrs. and SS energy: -205.160 (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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1141.725473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.725473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.732145 (E_RNA) where: Base-Base interactions energy: -636.586 where: short stacking energy: -261.084 Base-Backbone interact. energy: -0.959 local terms energy: -297.186928 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -81.852 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1118.072231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.072231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.688115 (E_RNA) where: Base-Base interactions energy: -624.498 where: short stacking energy: -258.178 Base-Backbone interact. energy: -1.549 local terms energy: -288.640983 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -72.289 Dist. restrs. and SS energy: -203.384 (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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1138.636464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.636464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.901549 (E_RNA) where: Base-Base interactions energy: -644.641 where: short stacking energy: -264.527 Base-Backbone interact. energy: -0.689 local terms energy: -293.571230 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: -199.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1070.359696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.359696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.196456 (E_RNA) where: Base-Base interactions energy: -603.264 where: short stacking energy: -250.785 Base-Backbone interact. energy: -1.026 local terms energy: -264.906798 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: -201.163 (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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1040.311099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.311099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.187126 (E_RNA) where: Base-Base interactions energy: -584.198 where: short stacking energy: -228.002 Base-Backbone interact. energy: 0.374 local terms energy: -251.363153 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: -205.124 (S_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: 354 Temperature: 1.350000 Total energy: -1025.764490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.764490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.511100 (E_RNA) where: Base-Base interactions energy: -581.184 where: short stacking energy: -249.342 Base-Backbone interact. energy: -0.168 local terms energy: -241.159638 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -75.900 Dist. restrs. and SS energy: -203.253 (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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1310.036307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.036307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.236307 (E_RNA) where: Base-Base interactions energy: -783.206 where: short stacking energy: -308.656 Base-Backbone interact. energy: 0.620 local terms energy: -318.650519 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -91.677 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1279.375471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.375471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.407841 (E_RNA) where: Base-Base interactions energy: -751.037 where: short stacking energy: -315.706 Base-Backbone interact. energy: -0.388 local terms energy: -320.981851 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -93.471 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1267.795231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.795231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.816219 (E_RNA) where: Base-Base interactions energy: -746.326 where: short stacking energy: -319.200 Base-Backbone interact. energy: 0.242 local terms energy: -314.732155 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -94.789 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1188.823523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.823523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.839154 (E_RNA) where: Base-Base interactions energy: -671.037 where: short stacking energy: -286.320 Base-Backbone interact. energy: -0.518 local terms energy: -310.284513 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -69.308 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -82.231 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1130.769123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.769123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.969123 (E_RNA) where: Base-Base interactions energy: -639.487 where: short stacking energy: -269.016 Base-Backbone interact. energy: -2.606 local terms energy: -279.875752 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -79.019 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1121.845818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.845818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.848192 (E_RNA) where: Base-Base interactions energy: -636.549 where: short stacking energy: -248.301 Base-Backbone interact. energy: 0.155 local terms energy: -278.454158 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1113.791379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.791379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.455741 (E_RNA) where: Base-Base interactions energy: -638.930 where: short stacking energy: -263.000 Base-Backbone interact. energy: -2.081 local terms energy: -269.445043 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1050.805926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.805926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.838182 (E_RNA) where: Base-Base interactions energy: -564.583 where: short stacking energy: -219.830 Base-Backbone interact. energy: -1.233 local terms energy: -278.021260 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: -206.968 (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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1054.100770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.100770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.196403 (E_RNA) where: Base-Base interactions energy: -598.137 where: short stacking energy: -247.023 Base-Backbone interact. energy: -0.159 local terms energy: -257.900621 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -77.099 Dist. restrs. and SS energy: -197.904 (S_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: 355 Temperature: 1.350000 Total energy: -1038.234388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.234388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.728390 (E_RNA) where: Base-Base interactions energy: -582.734 where: short stacking energy: -240.128 Base-Backbone interact. energy: -1.234 local terms energy: -252.760249 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: -201.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1291.026042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.026042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.030368 (E_RNA) where: Base-Base interactions energy: -757.767 where: short stacking energy: -310.937 Base-Backbone interact. energy: -1.417 local terms energy: -324.846894 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -92.700 Dist. restrs. and SS energy: -206.996 (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: 356 Temperature: 0.950000 Total energy: -1285.420106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.420106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.620106 (E_RNA) where: Base-Base interactions energy: -747.652 where: short stacking energy: -312.611 Base-Backbone interact. energy: -2.537 local terms energy: -326.432001 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -83.551 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1192.525883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.525883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.725883 (E_RNA) where: Base-Base interactions energy: -691.993 where: short stacking energy: -282.911 Base-Backbone interact. energy: 2.457 local terms energy: -294.190524 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -84.400 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1239.743857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.743857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.782517 (E_RNA) where: Base-Base interactions energy: -728.642 where: short stacking energy: -309.006 Base-Backbone interact. energy: -1.160 local terms energy: -302.980119 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -89.190 Dist. restrs. and SS energy: -206.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1167.527430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.527430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.566490 (E_RNA) where: Base-Base interactions energy: -677.600 where: short stacking energy: -288.611 Base-Backbone interact. energy: -1.765 local terms energy: -281.201470 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: -206.961 (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: 356 Temperature: 1.150000 Total energy: -1127.251493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.251493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.203436 (E_RNA) where: Base-Base interactions energy: -621.986 where: short stacking energy: -261.986 Base-Backbone interact. energy: -0.373 local terms energy: -299.845124 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -72.988 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -75.393 Dist. restrs. and SS energy: -205.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1095.542354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.542354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.031759 (E_RNA) where: Base-Base interactions energy: -619.500 where: short stacking energy: -253.021 Base-Backbone interact. energy: 0.443 local terms energy: -274.974547 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: -201.511 (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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1061.176770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.176770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.811435 (E_RNA) where: Base-Base interactions energy: -615.408 where: short stacking energy: -248.058 Base-Backbone interact. energy: -0.830 local terms energy: -241.573998 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: -203.365 (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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1057.130168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.130168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.631255 (E_RNA) where: Base-Base interactions energy: -595.765 where: short stacking energy: -227.721 Base-Backbone interact. energy: -0.129 local terms energy: -259.737138 where: bonds (distance) C4'-P energy: -61.441 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: -201.499 (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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1018.381256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.381256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.934519 (E_RNA) where: Base-Base interactions energy: -570.144 where: short stacking energy: -220.189 Base-Backbone interact. energy: -1.537 local terms energy: -245.253313 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: -201.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1308.179516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.179516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.186116 (E_RNA) where: Base-Base interactions energy: -765.931 where: short stacking energy: -305.482 Base-Backbone interact. energy: -0.031 local terms energy: -335.223930 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -95.927 Dist. restrs. and SS energy: -206.993 (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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1285.872275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.872275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.889449 (E_RNA) where: Base-Base interactions energy: -739.787 where: short stacking energy: -297.533 Base-Backbone interact. energy: -1.071 local terms energy: -338.032150 where: bonds (distance) C4'-P energy: -67.821 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -70.881 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -95.433 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1204.095303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.095303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.295303 (E_RNA) where: Base-Base interactions energy: -688.729 where: short stacking energy: -288.987 Base-Backbone interact. energy: -1.132 local terms energy: -305.434711 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -87.280 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1228.899067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.899067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.910786 (E_RNA) where: Base-Base interactions energy: -713.235 where: short stacking energy: -298.031 Base-Backbone interact. energy: 0.929 local terms energy: -309.604453 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -92.774 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1170.779542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.779542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.530228 (E_RNA) where: Base-Base interactions energy: -676.198 where: short stacking energy: -288.180 Base-Backbone interact. energy: -1.039 local terms energy: -290.293185 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -66.622 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: -203.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1118.627991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.627991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.383938 (E_RNA) where: Base-Base interactions energy: -642.793 where: short stacking energy: -263.457 Base-Backbone interact. energy: 3.535 local terms energy: -276.125509 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -79.623 Dist. restrs. and SS energy: -203.244 (S_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: 357 Temperature: 1.200000 Total energy: -1110.074672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.074672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.274672 (E_RNA) where: Base-Base interactions energy: -635.492 where: short stacking energy: -242.745 Base-Backbone interact. energy: 2.415 local terms energy: -268.198001 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1082.001125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.001125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.024680 (E_RNA) where: Base-Base interactions energy: -607.433 where: short stacking energy: -243.098 Base-Backbone interact. energy: -0.114 local terms energy: -267.477702 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: -206.976 (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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1044.192557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.192557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.807858 (E_RNA) where: Base-Base interactions energy: -588.568 where: short stacking energy: -243.320 Base-Backbone interact. energy: -0.923 local terms energy: -253.316453 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: -201.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1000.962860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.962860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.007370 (E_RNA) where: Base-Base interactions energy: -572.538 where: short stacking energy: -217.816 Base-Backbone interact. energy: 0.844 local terms energy: -222.312784 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: -206.955 (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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1312.327279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.327279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.332074 (E_RNA) where: Base-Base interactions energy: -787.538 where: short stacking energy: -299.369 Base-Backbone interact. energy: -1.583 local terms energy: -316.210499 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -64.726 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -86.447 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1263.612437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.612437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.445398 (E_RNA) where: Base-Base interactions energy: -724.863 where: short stacking energy: -314.550 Base-Backbone interact. energy: -1.506 local terms energy: -332.076692 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -70.733 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -91.975 Dist. restrs. and SS energy: -205.167 (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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1247.869520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.869520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.871968 (E_RNA) where: Base-Base interactions energy: -714.336 where: short stacking energy: -290.132 Base-Backbone interact. energy: -1.087 local terms energy: -325.448746 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -96.779 Dist. restrs. and SS energy: -206.998 (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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1219.044298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.044298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.851721 (E_RNA) where: Base-Base interactions energy: -693.419 where: short stacking energy: -293.776 Base-Backbone interact. energy: -0.611 local terms energy: -319.822110 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -51.108 tors. eta vs tors. theta energy: -91.015 Dist. restrs. and SS energy: -205.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1189.687321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.687321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.697473 (E_RNA) where: Base-Base interactions energy: -680.078 where: short stacking energy: -279.797 Base-Backbone interact. energy: 2.994 local terms energy: -305.613779 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1100.961698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.961698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.974448 (E_RNA) where: Base-Base interactions energy: -619.077 where: short stacking energy: -259.203 Base-Backbone interact. energy: -1.345 local terms energy: -273.552361 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -73.638 Dist. restrs. and SS energy: -206.987 (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: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1123.663854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.663854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.484902 (E_RNA) where: Base-Base interactions energy: -642.167 where: short stacking energy: -251.507 Base-Backbone interact. energy: 1.072 local terms energy: -277.390161 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1089.396205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.396205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.596205 (E_RNA) where: Base-Base interactions energy: -602.190 where: short stacking energy: -237.441 Base-Backbone interact. energy: -1.072 local terms energy: -277.334646 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -61.417 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1057.138548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.138548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.742929 (E_RNA) where: Base-Base interactions energy: -593.473 where: short stacking energy: -240.421 Base-Backbone interact. energy: 4.946 local terms energy: -265.215816 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: -203.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1008.464468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.464468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.528051 (E_RNA) where: Base-Base interactions energy: -558.678 where: short stacking energy: -224.409 Base-Backbone interact. energy: -0.764 local terms energy: -253.086265 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: -195.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1337.844380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.844380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.889155 (E_RNA) where: Base-Base interactions energy: -797.409 where: short stacking energy: -326.488 Base-Backbone interact. energy: 0.811 local terms energy: -334.291188 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -90.773 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1272.054736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.054736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.879272 (E_RNA) where: Base-Base interactions energy: -750.795 where: short stacking energy: -317.220 Base-Backbone interact. energy: -1.896 local terms energy: -314.187637 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -94.493 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1244.820490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.820490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.659453 (E_RNA) where: Base-Base interactions energy: -724.498 where: short stacking energy: -296.460 Base-Backbone interact. energy: 0.009 local terms energy: -315.170876 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -71.657 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1190.707833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.707833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.390698 (E_RNA) where: Base-Base interactions energy: -684.236 where: short stacking energy: -277.383 Base-Backbone interact. energy: -0.882 local terms energy: -302.272858 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -84.598 Dist. restrs. and SS energy: -203.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1169.005452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.005452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.662071 (E_RNA) where: Base-Base interactions energy: -673.122 where: short stacking energy: -274.542 Base-Backbone interact. energy: 1.743 local terms energy: -294.283737 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -84.218 Dist. restrs. and SS energy: -203.343 (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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1094.508824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.508824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.358248 (E_RNA) where: Base-Base interactions energy: -603.916 where: short stacking energy: -242.682 Base-Backbone interact. energy: 0.269 local terms energy: -285.711611 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: -205.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1105.508034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.508034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.572807 (E_RNA) where: Base-Base interactions energy: -632.552 where: short stacking energy: -257.434 Base-Backbone interact. energy: -0.950 local terms energy: -265.070756 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -82.592 Dist. restrs. and SS energy: -206.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1073.432372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.432372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.441034 (E_RNA) where: Base-Base interactions energy: -606.423 where: short stacking energy: -244.445 Base-Backbone interact. energy: -1.951 local terms energy: -258.066891 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1034.867210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.867210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.505003 (E_RNA) where: Base-Base interactions energy: -574.789 where: short stacking energy: -238.653 Base-Backbone interact. energy: -2.285 local terms energy: -254.430625 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -74.997 Dist. restrs. and SS energy: -203.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1003.147368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.147368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.858150 (E_RNA) where: Base-Base interactions energy: -551.228 where: short stacking energy: -204.979 Base-Backbone interact. energy: -1.125 local terms energy: -247.505639 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: -203.289 (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: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1346.508086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.508086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.535610 (E_RNA) where: Base-Base interactions energy: -808.016 where: short stacking energy: -313.369 Base-Backbone interact. energy: -0.912 local terms energy: -330.606989 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: -206.972 (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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1283.067293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.067293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.267293 (E_RNA) where: Base-Base interactions energy: -750.894 where: short stacking energy: -309.947 Base-Backbone interact. energy: -1.330 local terms energy: -322.042848 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -64.049 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -92.613 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1264.379236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.379236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.421661 (E_RNA) where: Base-Base interactions energy: -752.757 where: short stacking energy: -307.136 Base-Backbone interact. energy: 1.045 local terms energy: -305.709286 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -88.284 Dist. restrs. and SS energy: -206.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1203.068578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.068578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.879231 (E_RNA) where: Base-Base interactions energy: -678.259 where: short stacking energy: -289.050 Base-Backbone interact. energy: -0.249 local terms energy: -319.370736 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -93.910 Dist. restrs. and SS energy: -205.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1204.656387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.656387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.660086 (E_RNA) where: Base-Base interactions energy: -700.992 where: short stacking energy: -290.953 Base-Backbone interact. energy: -1.899 local terms energy: -294.769743 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -88.053 Dist. restrs. and SS energy: -206.996 (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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1123.865711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.865711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.065711 (E_RNA) where: Base-Base interactions energy: -612.414 where: short stacking energy: -254.895 Base-Backbone interact. energy: -2.438 local terms energy: -300.213503 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1096.349213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.349213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.353419 (E_RNA) where: Base-Base interactions energy: -629.718 where: short stacking energy: -254.608 Base-Backbone interact. energy: -0.839 local terms energy: -258.796284 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1065.229885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.229885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.911324 (E_RNA) where: Base-Base interactions energy: -608.064 where: short stacking energy: -247.825 Base-Backbone interact. energy: 0.940 local terms energy: -254.787694 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: -203.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1009.436182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.436182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.280416 (E_RNA) where: Base-Base interactions energy: -554.649 where: short stacking energy: -232.388 Base-Backbone interact. energy: 0.287 local terms energy: -253.917814 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -67.654 Dist. restrs. and SS energy: -201.156 (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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1007.602225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.602225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.014604 (E_RNA) where: Base-Base interactions energy: -550.788 where: short stacking energy: -217.283 Base-Backbone interact. energy: -0.282 local terms energy: -256.945077 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: -199.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1331.951176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.951176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.785227 (E_RNA) where: Base-Base interactions energy: -787.605 where: short stacking energy: -308.429 Base-Backbone interact. energy: 0.495 local terms energy: -339.675037 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -92.360 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1260.304794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.304794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.504794 (E_RNA) where: Base-Base interactions energy: -713.919 where: short stacking energy: -291.885 Base-Backbone interact. energy: -0.633 local terms energy: -336.952989 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -68.162 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -96.240 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1266.168361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.168361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.179121 (E_RNA) where: Base-Base interactions energy: -740.688 where: short stacking energy: -309.577 Base-Backbone interact. energy: -0.201 local terms energy: -318.289891 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -90.748 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1180.802189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.802189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.002189 (E_RNA) where: Base-Base interactions energy: -659.021 where: short stacking energy: -265.323 Base-Backbone interact. energy: 0.644 local terms energy: -313.625348 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -83.327 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1188.273181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.273181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.131439 (E_RNA) where: Base-Base interactions energy: -674.869 where: short stacking energy: -282.207 Base-Backbone interact. energy: -0.737 local terms energy: -307.524987 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: -205.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1133.245434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.245434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.888245 (E_RNA) where: Base-Base interactions energy: -645.279 where: short stacking energy: -248.581 Base-Backbone interact. energy: -0.593 local terms energy: -284.015574 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -71.611 Dist. restrs. and SS energy: -203.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1067.741707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.741707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.756162 (E_RNA) where: Base-Base interactions energy: -593.578 where: short stacking energy: -237.812 Base-Backbone interact. energy: -0.302 local terms energy: -266.876789 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: -206.986 (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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1044.337144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.337144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.174834 (E_RNA) where: Base-Base interactions energy: -590.867 where: short stacking energy: -247.495 Base-Backbone interact. energy: -0.341 local terms energy: -247.966925 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: -205.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1055.509042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.509042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.524807 (E_RNA) where: Base-Base interactions energy: -592.581 where: short stacking energy: -238.184 Base-Backbone interact. energy: 0.788 local terms energy: -256.731207 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: -206.984 (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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1034.409642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.409642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.256939 (E_RNA) where: Base-Base interactions energy: -587.533 where: short stacking energy: -236.250 Base-Backbone interact. energy: -0.637 local terms energy: -241.086809 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: -205.153 (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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1326.410937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.410937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.610937 (E_RNA) where: Base-Base interactions energy: -784.072 where: short stacking energy: -311.181 Base-Backbone interact. energy: -1.498 local terms energy: -332.041409 where: bonds (distance) C4'-P energy: -61.576 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -95.816 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1249.062701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.062701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.747628 (E_RNA) where: Base-Base interactions energy: -716.001 where: short stacking energy: -300.699 Base-Backbone interact. energy: -1.506 local terms energy: -328.240534 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -92.774 Dist. restrs. and SS energy: -203.315 (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: 362 Temperature: 1.000000 Total energy: -1265.782859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.782859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.821303 (E_RNA) where: Base-Base interactions energy: -753.399 where: short stacking energy: -308.740 Base-Backbone interact. energy: -0.708 local terms energy: -304.714855 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -93.352 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1179.273113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.273113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.473113 (E_RNA) where: Base-Base interactions energy: -653.689 where: short stacking energy: -279.983 Base-Backbone interact. energy: -0.354 local terms energy: -316.429898 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -70.168 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -91.587 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1176.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.467175 (E_RNA) where: Base-Base interactions energy: -673.077 where: short stacking energy: -268.537 Base-Backbone interact. energy: 1.475 local terms energy: -299.864707 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -86.471 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1147.974625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.974625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.019342 (E_RNA) where: Base-Base interactions energy: -649.087 where: short stacking energy: -264.422 Base-Backbone interact. energy: -0.216 local terms energy: -291.716194 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: -206.955 (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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1074.408701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.408701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.417510 (E_RNA) where: Base-Base interactions energy: -590.708 where: short stacking energy: -240.144 Base-Backbone interact. energy: -0.435 local terms energy: -276.273789 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1051.340125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.340125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.540125 (E_RNA) where: Base-Base interactions energy: -578.814 where: short stacking energy: -230.701 Base-Backbone interact. energy: -1.853 local terms energy: -261.873033 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1038.066141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.066141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.758693 (E_RNA) where: Base-Base interactions energy: -566.812 where: short stacking energy: -229.008 Base-Backbone interact. energy: -1.061 local terms energy: -266.885315 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: -203.307 (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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1005.160895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.160895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.169165 (E_RNA) where: Base-Base interactions energy: -568.216 where: short stacking energy: -239.598 Base-Backbone interact. energy: -1.031 local terms energy: -228.921689 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1325.169061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.169061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.787483 (E_RNA) where: Base-Base interactions energy: -790.965 where: short stacking energy: -313.924 Base-Backbone interact. energy: 0.337 local terms energy: -331.159405 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -70.042 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -96.043 Dist. restrs. and SS energy: -203.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1289.158568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.158568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.169544 (E_RNA) where: Base-Base interactions energy: -765.977 where: short stacking energy: -308.046 Base-Backbone interact. energy: 1.256 local terms energy: -317.448389 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -90.032 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1239.533811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.533811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.733811 (E_RNA) where: Base-Base interactions energy: -715.734 where: short stacking energy: -292.953 Base-Backbone interact. energy: -0.866 local terms energy: -314.134585 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -60.040 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -92.365 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1189.481412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.481412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.303423 (E_RNA) where: Base-Base interactions energy: -688.810 where: short stacking energy: -287.665 Base-Backbone interact. energy: -0.585 local terms energy: -294.908113 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: -205.178 (S_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: 363 Temperature: 1.100000 Total energy: -1176.884533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.884533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.559292 (E_RNA) where: Base-Base interactions energy: -675.908 where: short stacking energy: -281.168 Base-Backbone interact. energy: -0.378 local terms energy: -297.273062 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -86.044 Dist. restrs. and SS energy: -203.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1106.176747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.176747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.897993 (E_RNA) where: Base-Base interactions energy: -628.385 where: short stacking energy: -251.839 Base-Backbone interact. energy: -3.025 local terms energy: -271.488222 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: -203.279 (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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1061.134029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.134029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.334029 (E_RNA) where: Base-Base interactions energy: -605.007 where: short stacking energy: -245.009 Base-Backbone interact. energy: -0.391 local terms energy: -246.936361 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1061.352373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.352373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.362363 (E_RNA) where: Base-Base interactions energy: -599.563 where: short stacking energy: -238.820 Base-Backbone interact. energy: 1.024 local terms energy: -255.823431 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -71.169 Dist. restrs. and SS energy: -206.990 (S_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: 363 Temperature: 1.300000 Total energy: -1003.303244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.303244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.590387 (E_RNA) where: Base-Base interactions energy: -570.182 where: short stacking energy: -223.141 Base-Backbone interact. energy: -1.751 local terms energy: -231.658032 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: -199.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1031.595919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.595919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.104213 (E_RNA) where: Base-Base interactions energy: -587.231 where: short stacking energy: -237.251 Base-Backbone interact. energy: 0.312 local terms energy: -243.185129 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: -201.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1317.069024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.069024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.269024 (E_RNA) where: Base-Base interactions energy: -774.347 where: short stacking energy: -301.061 Base-Backbone interact. energy: 1.305 local terms energy: -335.226901 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -72.359 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1267.309684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.309684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.509684 (E_RNA) where: Base-Base interactions energy: -736.408 where: short stacking energy: -294.601 Base-Backbone interact. energy: -1.275 local terms energy: -320.826806 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1230.778354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.778354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.781686 (E_RNA) where: Base-Base interactions energy: -716.886 where: short stacking energy: -288.194 Base-Backbone interact. energy: -1.375 local terms energy: -305.520310 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -66.069 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -91.543 Dist. restrs. and SS energy: -206.997 (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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1211.901383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.901383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.392631 (E_RNA) where: Base-Base interactions energy: -693.883 where: short stacking energy: -305.895 Base-Backbone interact. energy: -1.340 local terms energy: -315.169541 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -91.960 Dist. restrs. and SS energy: -201.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1167.388978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.388978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.421164 (E_RNA) where: Base-Base interactions energy: -639.295 where: short stacking energy: -264.584 Base-Backbone interact. energy: -0.796 local terms energy: -320.329872 where: bonds (distance) C4'-P energy: -63.931 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: -206.968 (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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1092.369801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.369801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.205517 (E_RNA) where: Base-Base interactions energy: -598.457 where: short stacking energy: -257.182 Base-Backbone interact. energy: 0.091 local terms energy: -288.839094 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -84.130 Dist. restrs. and SS energy: -205.164 (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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1084.503804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.503804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.506812 (E_RNA) where: Base-Base interactions energy: -608.471 where: short stacking energy: -252.490 Base-Backbone interact. energy: 0.244 local terms energy: -269.279894 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1065.372965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.372965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.873867 (E_RNA) where: Base-Base interactions energy: -605.349 where: short stacking energy: -247.139 Base-Backbone interact. energy: -0.796 local terms energy: -259.729682 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -72.024 Dist. restrs. and SS energy: -199.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1014.236043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.236043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.734267 (E_RNA) where: Base-Base interactions energy: -557.779 where: short stacking energy: -223.767 Base-Backbone interact. energy: -0.913 local terms energy: -254.042607 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: -201.502 (S_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: 364 Temperature: 1.350000 Total energy: -1023.934614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.934614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.737596 (E_RNA) where: Base-Base interactions energy: -564.848 where: short stacking energy: -215.817 Base-Backbone interact. energy: -0.487 local terms energy: -253.403468 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: -205.197 (S_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: 365 Temperature: 0.900000 Total energy: -1325.313958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.313958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.513958 (E_RNA) where: Base-Base interactions energy: -808.751 where: short stacking energy: -308.271 Base-Backbone interact. energy: -3.017 local terms energy: -304.746057 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -88.341 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1269.393849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.393849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.259312 (E_RNA) where: Base-Base interactions energy: -728.040 where: short stacking energy: -303.693 Base-Backbone interact. energy: -1.306 local terms energy: -334.912914 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: -205.135 (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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1232.721535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.721535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.335132 (E_RNA) where: Base-Base interactions energy: -718.773 where: short stacking energy: -303.234 Base-Backbone interact. energy: -0.220 local terms energy: -310.341765 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -93.829 Dist. restrs. and SS energy: -203.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1202.151834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.151834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.155098 (E_RNA) where: Base-Base interactions energy: -702.588 where: short stacking energy: -292.496 Base-Backbone interact. energy: 0.502 local terms energy: -293.068470 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -90.075 Dist. restrs. and SS energy: -206.997 (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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1151.287986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.287986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.909132 (E_RNA) where: Base-Base interactions energy: -668.248 where: short stacking energy: -292.707 Base-Backbone interact. energy: -0.149 local terms energy: -279.511904 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -86.466 Dist. restrs. and SS energy: -203.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1132.785568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.785568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.598982 (E_RNA) where: Base-Base interactions energy: -631.178 where: short stacking energy: -261.140 Base-Backbone interact. energy: 0.173 local terms energy: -296.593604 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -83.392 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1064.870520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.870520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.768348 (E_RNA) where: Base-Base interactions energy: -600.552 where: short stacking energy: -233.702 Base-Backbone interact. energy: -0.819 local terms energy: -258.397405 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: -205.102 (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: 365 Temperature: 1.250000 Total energy: -1110.967321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.967321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.835700 (E_RNA) where: Base-Base interactions energy: -640.799 where: short stacking energy: -249.557 Base-Backbone interact. energy: -1.395 local terms energy: -263.642226 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: -205.132 (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: 365 Temperature: 1.300000 Total energy: -1042.909181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.909181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.912199 (E_RNA) where: Base-Base interactions energy: -591.202 where: short stacking energy: -238.871 Base-Backbone interact. energy: -0.577 local terms energy: -244.133403 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1023.295686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.295686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.549360 (E_RNA) where: Base-Base interactions energy: -564.685 where: short stacking energy: -241.127 Base-Backbone interact. energy: -1.911 local terms energy: -256.953871 where: bonds (distance) C4'-P energy: -59.591 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: -199.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1325.434833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.434833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.634833 (E_RNA) where: Base-Base interactions energy: -786.825 where: short stacking energy: -310.352 Base-Backbone interact. energy: -2.910 local terms energy: -326.899866 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -88.327 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1282.415608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.415608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.271565 (E_RNA) where: Base-Base interactions energy: -745.076 where: short stacking energy: -301.275 Base-Backbone interact. energy: -1.816 local terms energy: -330.379042 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -70.877 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -93.415 Dist. restrs. and SS energy: -205.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1215.014640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.014640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.047138 (E_RNA) where: Base-Base interactions energy: -706.509 where: short stacking energy: -290.105 Base-Backbone interact. energy: 1.019 local terms energy: -302.556409 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -89.767 Dist. restrs. and SS energy: -206.968 (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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1219.758432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.758432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.768825 (E_RNA) where: Base-Base interactions energy: -704.542 where: short stacking energy: -280.891 Base-Backbone interact. energy: -2.669 local terms energy: -305.557650 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1132.013640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.013640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.040619 (E_RNA) where: Base-Base interactions energy: -634.196 where: short stacking energy: -266.355 Base-Backbone interact. energy: -1.670 local terms energy: -289.174052 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1136.753260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.753260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.585269 (E_RNA) where: Base-Base interactions energy: -652.563 where: short stacking energy: -281.094 Base-Backbone interact. energy: 0.315 local terms energy: -279.337309 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -82.431 Dist. restrs. and SS energy: -205.168 (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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1117.504598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.504598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.704598 (E_RNA) where: Base-Base interactions energy: -639.994 where: short stacking energy: -271.247 Base-Backbone interact. energy: -0.642 local terms energy: -268.068522 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -76.123 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1047.782273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.782273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.305050 (E_RNA) where: Base-Base interactions energy: -609.803 where: short stacking energy: -246.684 Base-Backbone interact. energy: 3.880 local terms energy: -240.382136 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -61.834 Dist. restrs. and SS energy: -201.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1050.891601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.891601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.182050 (E_RNA) where: Base-Base interactions energy: -586.517 where: short stacking energy: -238.047 Base-Backbone interact. energy: 0.631 local terms energy: -265.295981 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: -199.710 (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: 366 Temperature: 1.350000 Total energy: -1024.145143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.145143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.601087 (E_RNA) where: Base-Base interactions energy: -586.175 where: short stacking energy: -234.119 Base-Backbone interact. energy: -0.104 local terms energy: -236.322443 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: -201.544 (S_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: 367 Temperature: 0.900000 Total energy: -1320.122472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.122472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.790464 (E_RNA) where: Base-Base interactions energy: -804.839 where: short stacking energy: -302.001 Base-Backbone interact. energy: -0.709 local terms energy: -311.242710 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -88.726 Dist. restrs. and SS energy: -203.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1267.958682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.958682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.815848 (E_RNA) where: Base-Base interactions energy: -743.387 where: short stacking energy: -316.293 Base-Backbone interact. energy: -0.693 local terms energy: -318.736527 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -90.255 Dist. restrs. and SS energy: -205.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1227.415415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.415415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.707109 (E_RNA) where: Base-Base interactions energy: -713.143 where: short stacking energy: -286.830 Base-Backbone interact. energy: -0.073 local terms energy: -313.491654 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -72.894 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -85.269 Dist. restrs. and SS energy: -200.708 (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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1195.521754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.521754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.721754 (E_RNA) where: Base-Base interactions energy: -682.258 where: short stacking energy: -260.615 Base-Backbone interact. energy: -2.107 local terms energy: -302.356697 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -81.456 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1147.632028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.632028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.679976 (E_RNA) where: Base-Base interactions energy: -644.211 where: short stacking energy: -273.160 Base-Backbone interact. energy: -1.509 local terms energy: -294.959932 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -81.418 Dist. restrs. and SS energy: -206.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1170.585368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.585368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.785368 (E_RNA) where: Base-Base interactions energy: -651.543 where: short stacking energy: -255.148 Base-Backbone interact. energy: -1.608 local terms energy: -308.633884 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -81.247 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1117.889548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.889548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.533057 (E_RNA) where: Base-Base interactions energy: -637.440 where: short stacking energy: -275.054 Base-Backbone interact. energy: -1.309 local terms energy: -275.784297 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1055.417302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.417302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.718676 (E_RNA) where: Base-Base interactions energy: -594.790 where: short stacking energy: -232.079 Base-Backbone interact. energy: -1.819 local terms energy: -259.109541 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -66.261 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: -199.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1021.787744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.787744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.838483 (E_RNA) where: Base-Base interactions energy: -556.246 where: short stacking energy: -200.732 Base-Backbone interact. energy: -0.660 local terms energy: -257.932920 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: -206.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1010.238533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.238533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.084433 (E_RNA) where: Base-Base interactions energy: -590.982 where: short stacking energy: -227.537 Base-Backbone interact. energy: -0.090 local terms energy: -225.012110 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: -194.154 (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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1315.971631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.971631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.171631 (E_RNA) where: Base-Base interactions energy: -778.784 where: short stacking energy: -330.942 Base-Backbone interact. energy: 1.288 local terms energy: -329.674905 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -94.989 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1261.407808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.407808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.445323 (E_RNA) where: Base-Base interactions energy: -733.339 where: short stacking energy: -293.058 Base-Backbone interact. energy: -1.063 local terms energy: -320.043733 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -83.731 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1240.168762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.168762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.796209 (E_RNA) where: Base-Base interactions energy: -729.240 where: short stacking energy: -277.374 Base-Backbone interact. energy: -2.083 local terms energy: -307.473766 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -87.074 Dist. restrs. and SS energy: -201.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1177.285698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.285698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.927595 (E_RNA) where: Base-Base interactions energy: -678.186 where: short stacking energy: -285.503 Base-Backbone interact. energy: -1.039 local terms energy: -294.701984 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -85.591 Dist. restrs. and SS energy: -203.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1162.768532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.768532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.781439 (E_RNA) where: Base-Base interactions energy: -675.510 where: short stacking energy: -257.659 Base-Backbone interact. energy: -2.025 local terms energy: -278.246529 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -75.548 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1106.104685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.104685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.304685 (E_RNA) where: Base-Base interactions energy: -624.548 where: short stacking energy: -257.904 Base-Backbone interact. energy: -0.597 local terms energy: -272.160028 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -75.527 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1103.838120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.838120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.881768 (E_RNA) where: Base-Base interactions energy: -615.683 where: short stacking energy: -244.513 Base-Backbone interact. energy: -0.764 local terms energy: -280.434954 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: -206.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1083.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.905060 (E_RNA) where: Base-Base interactions energy: -601.618 where: short stacking energy: -246.361 Base-Backbone interact. energy: -2.576 local terms energy: -273.710860 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -76.970 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1026.097424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.097424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.752887 (E_RNA) where: Base-Base interactions energy: -569.100 where: short stacking energy: -226.390 Base-Backbone interact. energy: -1.115 local terms energy: -252.537596 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -62.365 Dist. restrs. and SS energy: -203.345 (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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1004.735134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.735134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.306006 (E_RNA) where: Base-Base interactions energy: -559.969 where: short stacking energy: -215.161 Base-Backbone interact. energy: 1.424 local terms energy: -244.761237 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: -201.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1299.301494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.301494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.501494 (E_RNA) where: Base-Base interactions energy: -765.011 where: short stacking energy: -304.835 Base-Backbone interact. energy: -0.807 local terms energy: -324.682924 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -65.970 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -93.779 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1251.672931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.672931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.872931 (E_RNA) where: Base-Base interactions energy: -728.583 where: short stacking energy: -272.968 Base-Backbone interact. energy: -1.328 local terms energy: -312.962734 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -82.612 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1250.647694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.647694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.847694 (E_RNA) where: Base-Base interactions energy: -719.595 where: short stacking energy: -305.324 Base-Backbone interact. energy: 0.726 local terms energy: -322.979159 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -92.579 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1201.846942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.846942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.890761 (E_RNA) where: Base-Base interactions energy: -667.899 where: short stacking energy: -284.224 Base-Backbone interact. energy: -1.095 local terms energy: -325.896849 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -92.611 Dist. restrs. and SS energy: -206.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1167.194660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.194660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.394660 (E_RNA) where: Base-Base interactions energy: -674.761 where: short stacking energy: -254.957 Base-Backbone interact. energy: -1.525 local terms energy: -282.108946 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -83.804 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1123.106914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.106914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.643193 (E_RNA) where: Base-Base interactions energy: -643.415 where: short stacking energy: -272.640 Base-Backbone interact. energy: 0.109 local terms energy: -278.336416 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -81.189 Dist. restrs. and SS energy: -201.464 (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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1095.257870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.257870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.279688 (E_RNA) where: Base-Base interactions energy: -620.551 where: short stacking energy: -254.023 Base-Backbone interact. energy: 0.431 local terms energy: -268.159348 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -74.574 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1084.563009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.563009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.755065 (E_RNA) where: Base-Base interactions energy: -613.068 where: short stacking energy: -254.210 Base-Backbone interact. energy: -1.289 local terms energy: -272.397338 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: -197.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1025.272779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.272779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.292020 (E_RNA) where: Base-Base interactions energy: -575.655 where: short stacking energy: -212.984 Base-Backbone interact. energy: 1.712 local terms energy: -244.349035 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -61.554 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -997.438508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.438508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.258181 (E_RNA) where: Base-Base interactions energy: -555.481 where: short stacking energy: -204.921 Base-Backbone interact. energy: -1.631 local terms energy: -235.146091 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: -205.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1292.577428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.577428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.777428 (E_RNA) where: Base-Base interactions energy: -757.555 where: short stacking energy: -317.002 Base-Backbone interact. energy: -0.760 local terms energy: -325.462130 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -70.860 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -89.252 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1253.387146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.387146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.391037 (E_RNA) where: Base-Base interactions energy: -722.186 where: short stacking energy: -286.403 Base-Backbone interact. energy: -1.509 local terms energy: -322.695613 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -66.416 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -88.981 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1267.178577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.178577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.022536 (E_RNA) where: Base-Base interactions energy: -745.453 where: short stacking energy: -295.877 Base-Backbone interact. energy: 0.909 local terms energy: -317.478438 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -77.115 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: -205.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1207.227621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.227621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.247787 (E_RNA) where: Base-Base interactions energy: -691.711 where: short stacking energy: -278.072 Base-Backbone interact. energy: -0.867 local terms energy: -307.669736 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -67.020 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -84.413 Dist. restrs. and SS energy: -206.980 (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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1199.170100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.170100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.561841 (E_RNA) where: Base-Base interactions energy: -690.988 where: short stacking energy: -281.912 Base-Backbone interact. energy: -1.966 local terms energy: -306.607344 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: -199.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1131.056505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.056505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.100866 (E_RNA) where: Base-Base interactions energy: -637.331 where: short stacking energy: -260.822 Base-Backbone interact. energy: -0.784 local terms energy: -285.986357 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -83.658 Dist. restrs. and SS energy: -206.956 (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: 370 Temperature: 1.200000 Total energy: -1108.785516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.785516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.288008 (E_RNA) where: Base-Base interactions energy: -629.421 where: short stacking energy: -247.350 Base-Backbone interact. energy: -0.426 local terms energy: -277.441047 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -73.142 Dist. restrs. and SS energy: -201.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1054.622761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.622761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.164281 (E_RNA) where: Base-Base interactions energy: -600.299 where: short stacking energy: -223.995 Base-Backbone interact. energy: -0.205 local terms energy: -252.659996 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: -201.458 (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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1028.181287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.181287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.583247 (E_RNA) where: Base-Base interactions energy: -567.616 where: short stacking energy: -222.771 Base-Backbone interact. energy: -1.778 local terms energy: -259.189415 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: -199.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1008.614219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.614219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.909306 (E_RNA) where: Base-Base interactions energy: -567.362 where: short stacking energy: -234.212 Base-Backbone interact. energy: -0.179 local terms energy: -241.367882 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: -199.705 (S_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: 371 Temperature: 0.900000 Total energy: -1301.444826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.444826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.081479 (E_RNA) where: Base-Base interactions energy: -765.390 where: short stacking energy: -325.656 Base-Backbone interact. energy: -0.907 local terms energy: -331.785113 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -95.644 Dist. restrs. and SS energy: -203.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1282.449758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.449758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.501301 (E_RNA) where: Base-Base interactions energy: -758.537 where: short stacking energy: -300.162 Base-Backbone interact. energy: -3.089 local terms energy: -313.875315 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -84.196 Dist. restrs. and SS energy: -206.948 (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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1231.803653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.803653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.003653 (E_RNA) where: Base-Base interactions energy: -712.343 where: short stacking energy: -293.492 Base-Backbone interact. energy: 0.071 local terms energy: -310.731711 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -86.624 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1227.652635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.652635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.130488 (E_RNA) where: Base-Base interactions energy: -706.788 where: short stacking energy: -303.595 Base-Backbone interact. energy: -0.311 local terms energy: -319.030986 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -89.428 Dist. restrs. and SS energy: -201.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1160.968143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.968143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.168143 (E_RNA) where: Base-Base interactions energy: -665.328 where: short stacking energy: -273.111 Base-Backbone interact. energy: -0.915 local terms energy: -285.925482 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -78.401 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1154.636515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.636515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.687031 (E_RNA) where: Base-Base interactions energy: -668.551 where: short stacking energy: -281.978 Base-Backbone interact. energy: -1.632 local terms energy: -277.503870 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: -206.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1106.268873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.268873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.468873 (E_RNA) where: Base-Base interactions energy: -641.724 where: short stacking energy: -253.990 Base-Backbone interact. energy: 1.725 local terms energy: -257.470410 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1057.690247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.690247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.520797 (E_RNA) where: Base-Base interactions energy: -596.315 where: short stacking energy: -241.273 Base-Backbone interact. energy: 2.831 local terms energy: -259.036735 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: -205.169 (S_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: 371 Temperature: 1.300000 Total energy: -1052.963485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.963485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.781221 (E_RNA) where: Base-Base interactions energy: -574.401 where: short stacking energy: -223.027 Base-Backbone interact. energy: 3.137 local terms energy: -276.517041 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -989.994207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.994207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.016722 (E_RNA) where: Base-Base interactions energy: -563.167 where: short stacking energy: -227.790 Base-Backbone interact. energy: -0.274 local terms energy: -219.575227 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: -206.977 (S_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: 372 Temperature: 0.900000 Total energy: -1303.575927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.575927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.587941 (E_RNA) where: Base-Base interactions energy: -764.802 where: short stacking energy: -308.519 Base-Backbone interact. energy: -3.462 local terms energy: -328.324169 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -92.331 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1290.856459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.856459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.667780 (E_RNA) where: Base-Base interactions energy: -768.261 where: short stacking energy: -288.296 Base-Backbone interact. energy: -2.256 local terms energy: -315.151257 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -47.746 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: -205.189 (S_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: 372 Temperature: 1.000000 Total energy: -1224.236016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.236016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.101417 (E_RNA) where: Base-Base interactions energy: -700.181 where: short stacking energy: -294.351 Base-Backbone interact. energy: -1.049 local terms energy: -317.872156 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -84.365 Dist. restrs. and SS energy: -205.135 (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: 372 Temperature: 1.050000 Total energy: -1204.264174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.264174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.767041 (E_RNA) where: Base-Base interactions energy: -694.158 where: short stacking energy: -279.547 Base-Backbone interact. energy: -0.068 local terms energy: -308.540920 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -86.245 Dist. restrs. and SS energy: -201.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1161.420576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.420576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.106682 (E_RNA) where: Base-Base interactions energy: -658.086 where: short stacking energy: -278.322 Base-Backbone interact. energy: 0.467 local terms energy: -300.488009 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -83.418 Dist. restrs. and SS energy: -203.314 (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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1131.432702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.432702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.069857 (E_RNA) where: Base-Base interactions energy: -640.763 where: short stacking energy: -252.116 Base-Backbone interact. energy: -1.562 local terms energy: -285.745342 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: -203.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1107.087574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.087574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.921059 (E_RNA) where: Base-Base interactions energy: -619.941 where: short stacking energy: -257.730 Base-Backbone interact. energy: -0.394 local terms energy: -281.586203 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -81.087 Dist. restrs. and SS energy: -205.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1067.289099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.289099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.294000 (E_RNA) where: Base-Base interactions energy: -603.758 where: short stacking energy: -250.841 Base-Backbone interact. energy: -0.182 local terms energy: -256.353908 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1018.918299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.918299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.414379 (E_RNA) where: Base-Base interactions energy: -565.378 where: short stacking energy: -215.632 Base-Backbone interact. energy: -1.130 local terms energy: -250.905933 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: -201.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1021.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.252487 (E_RNA) where: Base-Base interactions energy: -584.017 where: short stacking energy: -226.808 Base-Backbone interact. energy: -1.012 local terms energy: -229.223665 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: -206.966 (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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1302.072940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.072940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.272940 (E_RNA) where: Base-Base interactions energy: -754.996 where: short stacking energy: -308.812 Base-Backbone interact. energy: -0.374 local terms energy: -337.902666 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -69.983 flat angles C4'-P-C4' energy: -66.583 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -92.075 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1295.597782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.597782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.797782 (E_RNA) where: Base-Base interactions energy: -783.939 where: short stacking energy: -297.687 Base-Backbone interact. energy: 3.105 local terms energy: -305.964404 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -83.277 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1223.487773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.487773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.520861 (E_RNA) where: Base-Base interactions energy: -702.909 where: short stacking energy: -284.997 Base-Backbone interact. energy: -1.030 local terms energy: -312.581991 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -90.188 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1162.752003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.752003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.578867 (E_RNA) where: Base-Base interactions energy: -651.868 where: short stacking energy: -263.525 Base-Backbone interact. energy: -0.437 local terms energy: -305.274663 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -64.775 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -81.635 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1204.079239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.079239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.117740 (E_RNA) where: Base-Base interactions energy: -694.989 where: short stacking energy: -279.497 Base-Backbone interact. energy: -0.729 local terms energy: -301.399914 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -85.807 Dist. restrs. and SS energy: -206.961 (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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1128.620667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.620667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.624958 (E_RNA) where: Base-Base interactions energy: -639.949 where: short stacking energy: -262.139 Base-Backbone interact. energy: -2.599 local terms energy: -279.077230 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1096.876513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.876513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.539388 (E_RNA) where: Base-Base interactions energy: -610.242 where: short stacking energy: -246.308 Base-Backbone interact. energy: 0.931 local terms energy: -284.228269 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: -203.337 (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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1025.296356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.296356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.496356 (E_RNA) where: Base-Base interactions energy: -582.333 where: short stacking energy: -233.125 Base-Backbone interact. energy: -1.136 local terms energy: -233.027319 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1034.225387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.225387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.076669 (E_RNA) where: Base-Base interactions energy: -580.393 where: short stacking energy: -220.745 Base-Backbone interact. energy: -0.624 local terms energy: -248.059583 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: -205.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1036.378619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.378619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.578619 (E_RNA) where: Base-Base interactions energy: -570.982 where: short stacking energy: -230.342 Base-Backbone interact. energy: -1.557 local terms energy: -255.040024 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1316.834749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.834749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.034749 (E_RNA) where: Base-Base interactions energy: -784.827 where: short stacking energy: -301.265 Base-Backbone interact. energy: 4.050 local terms energy: -327.257466 where: bonds (distance) C4'-P energy: -58.709 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -73.417 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -88.620 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1279.045250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.045250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.245250 (E_RNA) where: Base-Base interactions energy: -762.519 where: short stacking energy: -313.530 Base-Backbone interact. energy: -0.517 local terms energy: -307.208801 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -87.602 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1241.555530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.555530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.254108 (E_RNA) where: Base-Base interactions energy: -717.036 where: short stacking energy: -287.084 Base-Backbone interact. energy: -3.812 local terms energy: -317.406105 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -89.335 Dist. restrs. and SS energy: -203.301 (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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1158.290312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.290312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.110052 (E_RNA) where: Base-Base interactions energy: -652.025 where: short stacking energy: -270.002 Base-Backbone interact. energy: -1.995 local terms energy: -299.089849 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -83.263 Dist. restrs. and SS energy: -205.180 (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: 374 Temperature: 1.100000 Total energy: -1186.824517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.824517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.672926 (E_RNA) where: Base-Base interactions energy: -701.428 where: short stacking energy: -285.463 Base-Backbone interact. energy: -0.853 local terms energy: -279.391680 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: -205.152 (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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1146.146123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.146123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.176318 (E_RNA) where: Base-Base interactions energy: -630.554 where: short stacking energy: -268.184 Base-Backbone interact. energy: -1.480 local terms energy: -307.142503 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -47.157 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1025.439376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.439376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.639376 (E_RNA) where: Base-Base interactions energy: -558.483 where: short stacking energy: -210.110 Base-Backbone interact. energy: -0.294 local terms energy: -257.861934 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1079.491973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.491973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.498589 (E_RNA) where: Base-Base interactions energy: -619.497 where: short stacking energy: -245.340 Base-Backbone interact. energy: -1.649 local terms energy: -251.352203 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: -206.993 (S_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: 374 Temperature: 1.300000 Total energy: -1023.004371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.004371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.851154 (E_RNA) where: Base-Base interactions energy: -571.379 where: short stacking energy: -218.102 Base-Backbone interact. energy: -1.064 local terms energy: -256.408508 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: -194.153 (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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -995.388763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.388763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.545260 (E_RNA) where: Base-Base interactions energy: -555.251 where: short stacking energy: -222.489 Base-Backbone interact. energy: -0.787 local terms energy: -241.506585 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: -197.844 (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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1320.603104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.603104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.803104 (E_RNA) where: Base-Base interactions energy: -782.694 where: short stacking energy: -295.875 Base-Backbone interact. energy: 0.583 local terms energy: -329.692477 where: bonds (distance) C4'-P energy: -67.487 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -70.594 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -86.137 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1269.317011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.317011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.321367 (E_RNA) where: Base-Base interactions energy: -734.559 where: short stacking energy: -306.680 Base-Backbone interact. energy: -0.391 local terms energy: -327.371204 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1208.094001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.094001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.128761 (E_RNA) where: Base-Base interactions energy: -696.802 where: short stacking energy: -297.434 Base-Backbone interact. energy: -2.020 local terms energy: -302.306047 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -89.664 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1212.300029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.300029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.500029 (E_RNA) where: Base-Base interactions energy: -689.731 where: short stacking energy: -286.641 Base-Backbone interact. energy: -1.603 local terms energy: -312.166150 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -96.291 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1143.451821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.451821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.651821 (E_RNA) where: Base-Base interactions energy: -646.969 where: short stacking energy: -271.416 Base-Backbone interact. energy: -0.932 local terms energy: -286.751126 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -77.710 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1134.083598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.083598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.283598 (E_RNA) where: Base-Base interactions energy: -631.276 where: short stacking energy: -263.373 Base-Backbone interact. energy: -1.499 local terms energy: -292.508460 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1051.158307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.158307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.870255 (E_RNA) where: Base-Base interactions energy: -585.356 where: short stacking energy: -233.738 Base-Backbone interact. energy: -1.200 local terms energy: -261.313617 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: -203.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1084.364568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.364568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.660684 (E_RNA) where: Base-Base interactions energy: -623.495 where: short stacking energy: -242.443 Base-Backbone interact. energy: -1.560 local terms energy: -259.605627 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: -199.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1046.358814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.358814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.558814 (E_RNA) where: Base-Base interactions energy: -576.321 where: short stacking energy: -223.580 Base-Backbone interact. energy: 0.181 local terms energy: -261.418785 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -69.295 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1016.884498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.884498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.896195 (E_RNA) where: Base-Base interactions energy: -567.212 where: short stacking energy: -224.456 Base-Backbone interact. energy: -1.280 local terms energy: -241.403475 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: -206.988 (S_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: 376 Temperature: 0.900000 Total energy: -1288.423425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.423425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.487874 (E_RNA) where: Base-Base interactions energy: -744.120 where: short stacking energy: -313.380 Base-Backbone interact. energy: -2.736 local terms energy: -334.631966 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -64.827 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -93.275 Dist. restrs. and SS energy: -206.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1293.877043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.877043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.692110 (E_RNA) where: Base-Base interactions energy: -776.316 where: short stacking energy: -286.164 Base-Backbone interact. energy: 0.773 local terms energy: -313.148896 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -72.380 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: -205.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1243.252054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.252054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.263605 (E_RNA) where: Base-Base interactions energy: -710.595 where: short stacking energy: -293.297 Base-Backbone interact. energy: 1.522 local terms energy: -327.191310 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -67.627 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -96.368 Dist. restrs. and SS energy: -206.988 (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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1185.388511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.388511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.239746 (E_RNA) where: Base-Base interactions energy: -676.594 where: short stacking energy: -269.750 Base-Backbone interact. energy: -1.023 local terms energy: -302.622375 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -85.929 Dist. restrs. and SS energy: -205.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1158.534517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.534517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.366617 (E_RNA) where: Base-Base interactions energy: -674.096 where: short stacking energy: -283.025 Base-Backbone interact. energy: -0.592 local terms energy: -278.678727 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: -205.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1138.841597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.841597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.902828 (E_RNA) where: Base-Base interactions energy: -630.351 where: short stacking energy: -258.691 Base-Backbone interact. energy: 0.411 local terms energy: -301.962420 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -86.365 Dist. restrs. and SS energy: -206.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1105.138205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.138205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.814879 (E_RNA) where: Base-Base interactions energy: -620.794 where: short stacking energy: -256.169 Base-Backbone interact. energy: -1.392 local terms energy: -279.628730 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: -203.323 (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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1063.854190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.854190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.693614 (E_RNA) where: Base-Base interactions energy: -591.807 where: short stacking energy: -244.421 Base-Backbone interact. energy: -1.343 local terms energy: -265.544241 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: -205.161 (S_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: -1030.687669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.687669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.319296 (E_RNA) where: Base-Base interactions energy: -566.908 where: short stacking energy: -229.838 Base-Backbone interact. energy: -0.880 local terms energy: -259.531019 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: -203.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1024.028022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.028022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.326597 (E_RNA) where: Base-Base interactions energy: -568.978 where: short stacking energy: -226.595 Base-Backbone interact. energy: -0.254 local terms energy: -255.094917 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: -199.701 (S_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: 377 Temperature: 0.900000 Total energy: -1303.907302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.907302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.107302 (E_RNA) where: Base-Base interactions energy: -764.362 where: short stacking energy: -315.264 Base-Backbone interact. energy: -1.583 local terms energy: -329.161431 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -87.868 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1305.987164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.987164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.603982 (E_RNA) where: Base-Base interactions energy: -788.507 where: short stacking energy: -296.566 Base-Backbone interact. energy: -1.519 local terms energy: -312.578362 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -86.689 Dist. restrs. and SS energy: -203.383 (S_DIST_RNA) chem. 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: -1259.515183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.515183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.036111 (E_RNA) where: Base-Base interactions energy: -721.653 where: short stacking energy: -303.718 Base-Backbone interact. energy: -1.365 local terms energy: -335.018455 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -94.963 Dist. restrs. and SS energy: -201.479 (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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1170.164279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.164279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.793672 (E_RNA) where: Base-Base interactions energy: -667.749 where: short stacking energy: -288.304 Base-Backbone interact. energy: -1.040 local terms energy: -298.004975 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -77.303 Dist. restrs. and SS energy: -203.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1167.502305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.502305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.130698 (E_RNA) where: Base-Base interactions energy: -670.635 where: short stacking energy: -271.700 Base-Backbone interact. energy: -2.745 local terms energy: -290.751229 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -67.367 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -82.992 Dist. restrs. and SS energy: -203.372 (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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1127.950042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.837637 (E_RNA) where: Base-Base interactions energy: -643.180 where: short stacking energy: -255.727 Base-Backbone interact. energy: 0.008 local terms energy: -279.665472 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: -205.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1099.866587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.866587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.872085 (E_RNA) where: Base-Base interactions energy: -612.077 where: short stacking energy: -247.580 Base-Backbone interact. energy: -2.554 local terms energy: -278.240591 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: -206.995 (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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1059.128668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.128668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.328668 (E_RNA) where: Base-Base interactions energy: -571.430 where: short stacking energy: -226.675 Base-Backbone interact. energy: -1.637 local terms energy: -277.261657 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1023.987055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.987055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.827108 (E_RNA) where: Base-Base interactions energy: -571.697 where: short stacking energy: -224.773 Base-Backbone interact. energy: -1.541 local terms energy: -245.589141 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1018.079265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.079265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.739662 (E_RNA) where: Base-Base interactions energy: -574.174 where: short stacking energy: -238.884 Base-Backbone interact. energy: -1.177 local terms energy: -239.388170 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: -203.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1296.600515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.600515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.293711 (E_RNA) where: Base-Base interactions energy: -757.712 where: short stacking energy: -311.910 Base-Backbone interact. energy: 0.192 local terms energy: -335.774518 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -70.083 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -93.603 Dist. restrs. and SS energy: -203.307 (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: 378 Temperature: 0.950000 Total energy: -1321.211019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.211019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.411019 (E_RNA) where: Base-Base interactions energy: -784.641 where: short stacking energy: -306.393 Base-Backbone interact. energy: 0.795 local terms energy: -328.564694 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -91.860 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1251.444542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.444542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.255912 (E_RNA) where: Base-Base interactions energy: -731.062 where: short stacking energy: -288.310 Base-Backbone interact. energy: -0.733 local terms energy: -314.460659 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -66.069 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: -205.189 (S_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: 378 Temperature: 1.050000 Total energy: -1158.407504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.407504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.894255 (E_RNA) where: Base-Base interactions energy: -663.244 where: short stacking energy: -276.315 Base-Backbone interact. energy: -1.019 local terms energy: -292.631531 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -88.283 Dist. restrs. and SS energy: -201.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1184.913052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.913052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.732710 (E_RNA) where: Base-Base interactions energy: -682.326 where: short stacking energy: -276.352 Base-Backbone interact. energy: -1.000 local terms energy: -296.407090 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -80.051 Dist. restrs. and SS energy: -205.180 (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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1125.116028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.116028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.144500 (E_RNA) where: Base-Base interactions energy: -637.453 where: short stacking energy: -262.346 Base-Backbone interact. energy: -1.265 local terms energy: -279.426281 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: -206.972 (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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1067.555009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.555009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.472461 (E_RNA) where: Base-Base interactions energy: -599.003 where: short stacking energy: -243.427 Base-Backbone interact. energy: -0.054 local terms energy: -263.415128 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: -205.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1076.441398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.441398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.274311 (E_RNA) where: Base-Base interactions energy: -614.517 where: short stacking energy: -247.320 Base-Backbone interact. energy: -1.378 local terms energy: -255.379777 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -64.182 Dist. restrs. and SS energy: -205.167 (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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1028.616820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.616820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.661626 (E_RNA) where: Base-Base interactions energy: -562.343 where: short stacking energy: -218.507 Base-Backbone interact. energy: -1.505 local terms energy: -257.813724 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -63.920 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1027.599369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.599369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.040112 (E_RNA) where: Base-Base interactions energy: -588.623 where: short stacking energy: -246.690 Base-Backbone interact. energy: 1.697 local terms energy: -239.114363 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: -201.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1296.967443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.967443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.280576 (E_RNA) where: Base-Base interactions energy: -765.068 where: short stacking energy: -315.294 Base-Backbone interact. energy: -2.277 local terms energy: -329.935144 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -99.074 Dist. restrs. and SS energy: -199.687 (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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1307.683848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.683848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.883848 (E_RNA) where: Base-Base interactions energy: -778.267 where: short stacking energy: -301.560 Base-Backbone interact. energy: -0.619 local terms energy: -319.998438 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -70.442 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -87.652 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1255.070809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.070809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.081645 (E_RNA) where: Base-Base interactions energy: -731.606 where: short stacking energy: -302.961 Base-Backbone interact. energy: -0.366 local terms energy: -316.109687 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -72.722 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -89.146 Dist. restrs. and SS energy: -206.989 (S_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: 379 Temperature: 1.050000 Total energy: -1176.593148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.593148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.793148 (E_RNA) where: Base-Base interactions energy: -660.399 where: short stacking energy: -281.306 Base-Backbone interact. energy: -0.765 local terms energy: -306.629640 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -78.991 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1177.712757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.712757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.595353 (E_RNA) where: Base-Base interactions energy: -676.379 where: short stacking energy: -251.107 Base-Backbone interact. energy: -0.646 local terms energy: -295.571158 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: -205.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1132.952759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.952759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.458414 (E_RNA) where: Base-Base interactions energy: -645.393 where: short stacking energy: -278.103 Base-Backbone interact. energy: -1.070 local terms energy: -284.995057 where: bonds (distance) C4'-P energy: -61.150 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -66.310 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: -201.494 (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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1091.680056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.680056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.715254 (E_RNA) where: Base-Base interactions energy: -603.088 where: short stacking energy: -231.606 Base-Backbone interact. energy: -1.506 local terms energy: -280.121132 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -74.711 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1065.062115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.062115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.924942 (E_RNA) where: Base-Base interactions energy: -605.366 where: short stacking energy: -251.029 Base-Backbone interact. energy: -1.008 local terms energy: -253.551077 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -71.941 Dist. restrs. and SS energy: -205.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1060.416121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.416121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.542936 (E_RNA) where: Base-Base interactions energy: -608.562 where: short stacking energy: -242.426 Base-Backbone interact. energy: 2.219 local terms energy: -256.199765 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: -197.873 (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: 379 Temperature: 1.350000 Total energy: -1019.338444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.338444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.158969 (E_RNA) where: Base-Base interactions energy: -573.421 where: short stacking energy: -222.679 Base-Backbone interact. energy: 0.134 local terms energy: -240.872091 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1311.531492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.531492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.215608 (E_RNA) where: Base-Base interactions energy: -765.420 where: short stacking energy: -302.060 Base-Backbone interact. energy: -0.695 local terms energy: -342.101308 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: -91.359 Dist. restrs. and SS energy: -203.316 (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: 380 Temperature: 0.950000 Total energy: -1280.952644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.952644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.968601 (E_RNA) where: Base-Base interactions energy: -744.557 where: short stacking energy: -300.328 Base-Backbone interact. energy: -0.863 local terms energy: -328.548148 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -72.675 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -92.002 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1220.834235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.834235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.034235 (E_RNA) where: Base-Base interactions energy: -691.902 where: short stacking energy: -284.849 Base-Backbone interact. energy: -0.955 local terms energy: -319.177211 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -88.796 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1187.329139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.329139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.195088 (E_RNA) where: Base-Base interactions energy: -677.546 where: short stacking energy: -278.771 Base-Backbone interact. energy: -0.339 local terms energy: -304.309789 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -83.343 Dist. restrs. and SS energy: -205.134 (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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1156.435967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.435967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.269386 (E_RNA) where: Base-Base interactions energy: -671.312 where: short stacking energy: -255.462 Base-Backbone interact. energy: 0.940 local terms energy: -280.897215 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: -205.167 (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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1129.355724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.355724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.175861 (E_RNA) where: Base-Base interactions energy: -648.881 where: short stacking energy: -271.679 Base-Backbone interact. energy: -0.768 local terms energy: -274.526109 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -77.031 Dist. restrs. and SS energy: -205.180 (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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1083.367087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.367087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.567087 (E_RNA) where: Base-Base interactions energy: -596.682 where: short stacking energy: -248.060 Base-Backbone interact. energy: 0.252 local terms energy: -278.137320 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1055.341825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.341825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.345518 (E_RNA) where: Base-Base interactions energy: -592.891 where: short stacking energy: -234.061 Base-Backbone interact. energy: -1.598 local terms energy: -253.856960 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -79.057 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1058.281640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.281640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.540570 (E_RNA) where: Base-Base interactions energy: -603.812 where: short stacking energy: -246.107 Base-Backbone interact. energy: -2.277 local terms energy: -252.451641 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -72.807 Dist. restrs. and SS energy: -199.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1008.363290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.363290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.389957 (E_RNA) where: Base-Base interactions energy: -578.599 where: short stacking energy: -223.946 Base-Backbone interact. energy: 3.059 local terms energy: -225.850153 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1329.333341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.333341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.533341 (E_RNA) where: Base-Base interactions energy: -780.272 where: short stacking energy: -301.934 Base-Backbone interact. energy: 0.153 local terms energy: -340.414017 where: bonds (distance) C4'-P energy: -60.403 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -67.974 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -96.678 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1280.889199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.889199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.730658 (E_RNA) where: Base-Base interactions energy: -758.216 where: short stacking energy: -311.148 Base-Backbone interact. energy: 0.951 local terms energy: -318.465235 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -93.578 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1258.972322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.972322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.624589 (E_RNA) where: Base-Base interactions energy: -747.907 where: short stacking energy: -317.132 Base-Backbone interact. energy: -0.330 local terms energy: -307.387709 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -89.920 Dist. restrs. and SS energy: -203.348 (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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1202.631907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.631907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.449057 (E_RNA) where: Base-Base interactions energy: -692.472 where: short stacking energy: -287.358 Base-Backbone interact. energy: -2.053 local terms energy: -302.923827 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: -205.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1178.556964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.556964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.394628 (E_RNA) where: Base-Base interactions energy: -668.569 where: short stacking energy: -268.196 Base-Backbone interact. energy: -0.798 local terms energy: -304.027470 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -85.988 Dist. restrs. and SS energy: -205.162 (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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1153.382489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.935384 (E_RNA) where: Base-Base interactions energy: -659.466 where: short stacking energy: -264.646 Base-Backbone interact. energy: -0.697 local terms energy: -291.771923 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -66.991 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: -201.447 (S_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: 381 Temperature: 1.200000 Total energy: -1068.883577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.883577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.924037 (E_RNA) where: Base-Base interactions energy: -600.739 where: short stacking energy: -244.276 Base-Backbone interact. energy: -1.283 local terms energy: -259.901266 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1078.266207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.266207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.275145 (E_RNA) where: Base-Base interactions energy: -591.509 where: short stacking energy: -227.771 Base-Backbone interact. energy: -0.482 local terms energy: -279.284513 where: bonds (distance) C4'-P energy: -55.737 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1054.231264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.231264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.086966 (E_RNA) where: Base-Base interactions energy: -584.520 where: short stacking energy: -215.171 Base-Backbone interact. energy: -1.807 local terms energy: -262.760055 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: -205.144 (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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1009.931017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.931017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.576463 (E_RNA) where: Base-Base interactions energy: -537.747 where: short stacking energy: -204.703 Base-Backbone interact. energy: 2.785 local terms energy: -271.614223 where: bonds (distance) C4'-P energy: -60.478 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: -203.355 (S_DIST_RNA) chem. 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: -1338.854062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.854062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.862310 (E_RNA) where: Base-Base interactions energy: -803.135 where: short stacking energy: -317.204 Base-Backbone interact. energy: -0.046 local terms energy: -328.681607 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -92.409 Dist. restrs. and SS energy: -206.992 (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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1277.412135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.412135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.423729 (E_RNA) where: Base-Base interactions energy: -752.599 where: short stacking energy: -309.069 Base-Backbone interact. energy: -3.947 local terms energy: -313.877268 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: -206.988 (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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1273.980643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.980643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.180643 (E_RNA) where: Base-Base interactions energy: -734.571 where: short stacking energy: -304.199 Base-Backbone interact. energy: -1.185 local terms energy: -329.425217 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -100.173 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1208.630225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.630225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.443420 (E_RNA) where: Base-Base interactions energy: -696.175 where: short stacking energy: -288.736 Base-Backbone interact. energy: -1.602 local terms energy: -305.666050 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -85.795 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1158.118775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.118775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.007051 (E_RNA) where: Base-Base interactions energy: -645.468 where: short stacking energy: -266.160 Base-Backbone interact. energy: -0.857 local terms energy: -306.682130 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -66.650 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -78.041 Dist. restrs. and SS energy: -205.112 (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: 382 Temperature: 1.150000 Total energy: -1133.093054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.093054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.421197 (E_RNA) where: Base-Base interactions energy: -656.042 where: short stacking energy: -275.440 Base-Backbone interact. energy: -1.209 local terms energy: -276.169997 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: -199.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1117.928594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.928594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.377343 (E_RNA) where: Base-Base interactions energy: -633.744 where: short stacking energy: -269.636 Base-Backbone interact. energy: -0.336 local terms energy: -282.297336 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -75.958 Dist. restrs. and SS energy: -201.551 (S_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: 382 Temperature: 1.250000 Total energy: -1052.149614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.149614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.606233 (E_RNA) where: Base-Base interactions energy: -589.614 where: short stacking energy: -233.873 Base-Backbone interact. energy: 6.683 local terms energy: -267.675089 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -73.403 Dist. restrs. and SS energy: -201.543 (S_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: 382 Temperature: 1.300000 Total energy: -1027.456590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.456590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.129880 (E_RNA) where: Base-Base interactions energy: -567.248 where: short stacking energy: -222.014 Base-Backbone interact. energy: -1.016 local terms energy: -255.865687 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: -203.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1048.493568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.493568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.518906 (E_RNA) where: Base-Base interactions energy: -588.521 where: short stacking energy: -227.012 Base-Backbone interact. energy: -0.932 local terms energy: -252.065713 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1326.963762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.963762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.964819 (E_RNA) where: Base-Base interactions energy: -802.663 where: short stacking energy: -311.615 Base-Backbone interact. energy: -1.735 local terms energy: -315.566690 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -69.363 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -94.950 Dist. restrs. and SS energy: -206.999 (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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1297.036565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.036565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.076526 (E_RNA) where: Base-Base interactions energy: -742.319 where: short stacking energy: -306.232 Base-Backbone interact. energy: -3.211 local terms energy: -344.546177 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -98.240 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1262.719655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.719655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.730601 (E_RNA) where: Base-Base interactions energy: -737.045 where: short stacking energy: -288.720 Base-Backbone interact. energy: -0.894 local terms energy: -317.792544 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -94.358 Dist. restrs. and SS energy: -206.989 (S_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: 383 Temperature: 1.050000 Total energy: -1180.741564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.741564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.435068 (E_RNA) where: Base-Base interactions energy: -658.701 where: short stacking energy: -280.942 Base-Backbone interact. energy: -1.174 local terms energy: -319.559670 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: -201.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1193.086379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.086379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.117830 (E_RNA) where: Base-Base interactions energy: -684.642 where: short stacking energy: -280.617 Base-Backbone interact. energy: -0.212 local terms energy: -301.263271 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -87.509 Dist. restrs. and SS energy: -206.969 (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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1133.617491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.617491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.310990 (E_RNA) where: Base-Base interactions energy: -643.830 where: short stacking energy: -275.653 Base-Backbone interact. energy: -1.091 local terms energy: -285.389174 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -81.518 Dist. restrs. and SS energy: -203.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1080.635833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.635833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.637477 (E_RNA) where: Base-Base interactions energy: -618.967 where: short stacking energy: -260.751 Base-Backbone interact. energy: -0.276 local terms energy: -254.394728 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: -206.998 (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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1094.075097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.075097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.275097 (E_RNA) where: Base-Base interactions energy: -606.230 where: short stacking energy: -251.740 Base-Backbone interact. energy: -1.285 local terms energy: -277.760604 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -82.114 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1034.037680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.037680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.237680 (E_RNA) where: Base-Base interactions energy: -578.831 where: short stacking energy: -228.217 Base-Backbone interact. energy: 4.496 local terms energy: -250.903070 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1007.187778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.187778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.752160 (E_RNA) where: Base-Base interactions energy: -554.162 where: short stacking energy: -212.814 Base-Backbone interact. energy: -3.424 local terms energy: -248.166113 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: -201.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1317.918077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.918077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.118077 (E_RNA) where: Base-Base interactions energy: -777.089 where: short stacking energy: -319.110 Base-Backbone interact. energy: -1.213 local terms energy: -330.815737 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -97.805 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1307.999418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.999418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.199418 (E_RNA) where: Base-Base interactions energy: -776.708 where: short stacking energy: -310.916 Base-Backbone interact. energy: -1.867 local terms energy: -320.624083 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -96.739 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1246.663187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.663187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.724553 (E_RNA) where: Base-Base interactions energy: -740.319 where: short stacking energy: -292.828 Base-Backbone interact. energy: -0.254 local terms energy: -299.151428 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -90.166 Dist. restrs. and SS energy: -206.939 (S_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: 384 Temperature: 1.050000 Total energy: -1168.058059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.058059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.059948 (E_RNA) where: Base-Base interactions energy: -651.994 where: short stacking energy: -263.802 Base-Backbone interact. energy: -2.092 local terms energy: -306.973329 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -71.939 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -79.565 Dist. restrs. and SS energy: -206.998 (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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1177.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.386640 (E_RNA) where: Base-Base interactions energy: -671.736 where: short stacking energy: -262.024 Base-Backbone interact. energy: -0.631 local terms energy: -304.019426 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: -201.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1135.702525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.702525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.719239 (E_RNA) where: Base-Base interactions energy: -639.378 where: short stacking energy: -264.766 Base-Backbone interact. energy: -0.779 local terms energy: -288.562240 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. 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: -1115.201735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.201735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.209575 (E_RNA) where: Base-Base interactions energy: -619.585 where: short stacking energy: -250.495 Base-Backbone interact. energy: -1.082 local terms energy: -287.543505 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -78.107 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1077.864216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.864216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.628716 (E_RNA) where: Base-Base interactions energy: -617.485 where: short stacking energy: -257.766 Base-Backbone interact. energy: 0.990 local terms energy: -258.134452 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: -203.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1042.006407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.006407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.656745 (E_RNA) where: Base-Base interactions energy: -571.203 where: short stacking energy: -236.165 Base-Backbone interact. energy: -0.844 local terms energy: -266.608963 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -66.650 Dist. restrs. and SS energy: -203.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1025.341919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.341919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.911777 (E_RNA) where: Base-Base interactions energy: -578.345 where: short stacking energy: -241.663 Base-Backbone interact. energy: -0.728 local terms energy: -244.839070 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: -201.430 (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: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1299.656939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.656939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.856939 (E_RNA) where: Base-Base interactions energy: -760.433 where: short stacking energy: -310.019 Base-Backbone interact. energy: 3.339 local terms energy: -333.762382 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -97.121 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1291.760397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.760397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.774372 (E_RNA) where: Base-Base interactions energy: -768.271 where: short stacking energy: -309.962 Base-Backbone interact. energy: -1.956 local terms energy: -314.547329 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -50.085 tors. eta vs tors. theta energy: -88.093 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1262.805592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.805592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.657402 (E_RNA) where: Base-Base interactions energy: -751.275 where: short stacking energy: -302.588 Base-Backbone interact. energy: -1.520 local terms energy: -304.861989 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -90.940 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1209.547140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.547140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.559842 (E_RNA) where: Base-Base interactions energy: -696.665 where: short stacking energy: -289.801 Base-Backbone interact. energy: -0.458 local terms energy: -305.436766 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1140.361032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.361032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.338085 (E_RNA) where: Base-Base interactions energy: -646.789 where: short stacking energy: -264.851 Base-Backbone interact. energy: -0.674 local terms energy: -296.875385 where: bonds (distance) C4'-P energy: -63.309 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -75.215 Dist. restrs. and SS energy: -196.023 (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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1109.757912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.757912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.005148 (E_RNA) where: Base-Base interactions energy: -622.874 where: short stacking energy: -251.280 Base-Backbone interact. energy: 2.057 local terms energy: -289.188556 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -74.879 Dist. restrs. and SS energy: -199.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1119.190247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.665972 (E_RNA) where: Base-Base interactions energy: -634.108 where: short stacking energy: -268.929 Base-Backbone interact. energy: -0.782 local terms energy: -282.776049 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: -201.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1065.443052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.443052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.917430 (E_RNA) where: Base-Base interactions energy: -595.511 where: short stacking energy: -243.572 Base-Backbone interact. energy: 2.080 local terms energy: -270.485772 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: -201.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1046.253213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.253213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.751390 (E_RNA) where: Base-Base interactions energy: -580.180 where: short stacking energy: -219.206 Base-Backbone interact. energy: -0.299 local terms energy: -264.272151 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: -201.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1011.041022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.041022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.589330 (E_RNA) where: Base-Base interactions energy: -557.752 where: short stacking energy: -225.651 Base-Backbone interact. energy: -0.781 local terms energy: -251.056422 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: -201.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1310.573024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.573024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.607540 (E_RNA) where: Base-Base interactions energy: -776.643 where: short stacking energy: -303.504 Base-Backbone interact. energy: -2.408 local terms energy: -324.556912 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -69.468 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1288.552695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.552695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.373520 (E_RNA) where: Base-Base interactions energy: -769.109 where: short stacking energy: -313.600 Base-Backbone interact. energy: 3.807 local terms energy: -318.071792 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -98.104 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1257.188555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.188555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.846396 (E_RNA) where: Base-Base interactions energy: -734.908 where: short stacking energy: -298.916 Base-Backbone interact. energy: 1.624 local terms energy: -320.562224 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -68.003 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -95.769 Dist. restrs. and SS energy: -203.342 (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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1202.991194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.991194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.009136 (E_RNA) where: Base-Base interactions energy: -694.166 where: short stacking energy: -290.619 Base-Backbone interact. energy: 0.050 local terms energy: -301.893245 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: -206.982 (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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1137.764718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.764718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.837700 (E_RNA) where: Base-Base interactions energy: -638.036 where: short stacking energy: -284.052 Base-Backbone interact. energy: 0.210 local terms energy: -302.011180 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: -197.927 (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: 386 Temperature: 1.150000 Total energy: -1103.659158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.659158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.540272 (E_RNA) where: Base-Base interactions energy: -618.275 where: short stacking energy: -248.722 Base-Backbone interact. energy: -0.603 local terms energy: -279.662162 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: -205.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1088.939765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.939765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.388408 (E_RNA) where: Base-Base interactions energy: -616.523 where: short stacking energy: -240.675 Base-Backbone interact. energy: -1.914 local terms energy: -268.951188 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: -201.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1071.308184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.308184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.550714 (E_RNA) where: Base-Base interactions energy: -593.119 where: short stacking energy: -234.140 Base-Backbone interact. energy: -0.839 local terms energy: -277.592125 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: -199.757 (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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1044.129373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.129373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.143205 (E_RNA) where: Base-Base interactions energy: -582.506 where: short stacking energy: -235.688 Base-Backbone interact. energy: -1.361 local terms energy: -253.276625 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1016.427080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.427080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.241572 (E_RNA) where: Base-Base interactions energy: -574.979 where: short stacking energy: -225.122 Base-Backbone interact. energy: 0.633 local terms energy: -236.895213 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: -205.186 (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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1319.755807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.755807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.595432 (E_RNA) where: Base-Base interactions energy: -788.651 where: short stacking energy: -304.827 Base-Backbone interact. energy: -1.985 local terms energy: -323.959277 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -68.139 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -82.835 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1294.365379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.365379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.370640 (E_RNA) where: Base-Base interactions energy: -760.352 where: short stacking energy: -317.767 Base-Backbone interact. energy: 3.141 local terms energy: -330.159071 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -100.265 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1287.878064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.878064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.734908 (E_RNA) where: Base-Base interactions energy: -769.492 where: short stacking energy: -320.150 Base-Backbone interact. energy: -0.455 local terms energy: -312.787568 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -91.633 Dist. restrs. and SS energy: -205.143 (S_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: 387 Temperature: 1.050000 Total energy: -1180.779715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.779715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.594708 (E_RNA) where: Base-Base interactions energy: -678.737 where: short stacking energy: -279.116 Base-Backbone interact. energy: -0.535 local terms energy: -296.323397 where: bonds (distance) C4'-P energy: -62.295 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -86.648 Dist. restrs. and SS energy: -205.185 (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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1155.633911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.633911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.935113 (E_RNA) where: Base-Base interactions energy: -645.546 where: short stacking energy: -262.686 Base-Backbone interact. energy: -2.079 local terms energy: -308.309782 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -82.361 Dist. restrs. and SS energy: -199.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1146.310657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.310657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.146205 (E_RNA) where: Base-Base interactions energy: -637.311 where: short stacking energy: -253.446 Base-Backbone interact. energy: -1.105 local terms energy: -302.730035 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -82.914 Dist. restrs. and SS energy: -205.164 (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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1087.238251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.691902 (E_RNA) where: Base-Base interactions energy: -604.061 where: short stacking energy: -248.604 Base-Backbone interact. energy: 0.979 local terms energy: -282.609741 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -75.570 Dist. restrs. and SS energy: -201.546 (S_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: 387 Temperature: 1.250000 Total energy: -1083.606880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.606880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.622664 (E_RNA) where: Base-Base interactions energy: -596.173 where: short stacking energy: -243.832 Base-Backbone interact. energy: -1.531 local terms energy: -278.917776 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: -206.984 (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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1023.544867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.544867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.198247 (E_RNA) where: Base-Base interactions energy: -581.113 where: short stacking energy: -217.404 Base-Backbone interact. energy: -0.612 local terms energy: -238.473449 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: -203.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1007.529491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.529491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.267335 (E_RNA) where: Base-Base interactions energy: -568.655 where: short stacking energy: -216.889 Base-Backbone interact. energy: -0.200 local terms energy: -235.411758 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: -203.262 (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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1323.794600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.794600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.994600 (E_RNA) where: Base-Base interactions energy: -788.456 where: short stacking energy: -300.862 Base-Backbone interact. energy: -1.299 local terms energy: -325.239204 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -81.100 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1279.685194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.685194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.124323 (E_RNA) where: Base-Base interactions energy: -758.553 where: short stacking energy: -303.507 Base-Backbone interact. energy: -2.293 local terms energy: -317.278253 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -64.236 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: -201.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1274.760263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.760263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.793522 (E_RNA) where: Base-Base interactions energy: -740.146 where: short stacking energy: -310.900 Base-Backbone interact. energy: -3.248 local terms energy: -324.399900 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -96.272 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1173.345301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.345301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.795152 (E_RNA) where: Base-Base interactions energy: -666.507 where: short stacking energy: -274.641 Base-Backbone interact. energy: 0.122 local terms energy: -305.409620 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -77.429 Dist. restrs. and SS energy: -201.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1132.819701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.819701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.876294 (E_RNA) where: Base-Base interactions energy: -637.391 where: short stacking energy: -265.250 Base-Backbone interact. energy: -0.962 local terms energy: -287.522985 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -81.512 Dist. restrs. and SS energy: -206.943 (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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1142.070367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.070367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.881830 (E_RNA) where: Base-Base interactions energy: -647.333 where: short stacking energy: -280.691 Base-Backbone interact. energy: -0.951 local terms energy: -288.598585 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -75.084 Dist. restrs. and SS energy: -205.189 (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: 388 Temperature: 1.200000 Total energy: -1105.687171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.687171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.887171 (E_RNA) where: Base-Base interactions energy: -613.448 where: short stacking energy: -246.905 Base-Backbone interact. energy: 0.587 local terms energy: -284.026206 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1070.570491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.570491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.063757 (E_RNA) where: Base-Base interactions energy: -592.044 where: short stacking energy: -240.481 Base-Backbone interact. energy: 1.153 local terms energy: -278.172388 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: -201.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1036.907953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.907953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.548299 (E_RNA) where: Base-Base interactions energy: -571.697 where: short stacking energy: -232.237 Base-Backbone interact. energy: -2.209 local terms energy: -259.642351 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -79.887 Dist. restrs. and SS energy: -203.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1023.902003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.902003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.913477 (E_RNA) where: Base-Base interactions energy: -585.680 where: short stacking energy: -235.126 Base-Backbone interact. energy: -2.681 local terms energy: -228.552765 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1319.831368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.831368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.842506 (E_RNA) where: Base-Base interactions energy: -797.846 where: short stacking energy: -306.808 Base-Backbone interact. energy: -1.299 local terms energy: -313.697141 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -83.285 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1277.768350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.768350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.635656 (E_RNA) where: Base-Base interactions energy: -733.418 where: short stacking energy: -296.448 Base-Backbone interact. energy: -1.144 local terms energy: -338.074353 where: bonds (distance) C4'-P energy: -66.094 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -90.187 Dist. restrs. and SS energy: -205.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1274.274717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.274717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.564656 (E_RNA) where: Base-Base interactions energy: -752.553 where: short stacking energy: -307.856 Base-Backbone interact. energy: 0.403 local terms energy: -322.414773 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -72.861 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -93.350 Dist. restrs. and SS energy: -199.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1154.381000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.381000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.400126 (E_RNA) where: Base-Base interactions energy: -645.583 where: short stacking energy: -268.393 Base-Backbone interact. energy: -0.467 local terms energy: -301.350384 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -69.968 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1149.998555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.998555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.035921 (E_RNA) where: Base-Base interactions energy: -655.439 where: short stacking energy: -264.274 Base-Backbone interact. energy: -0.420 local terms energy: -287.177370 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -81.123 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1116.246671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.246671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.049040 (E_RNA) where: Base-Base interactions energy: -641.928 where: short stacking energy: -261.892 Base-Backbone interact. energy: -1.019 local terms energy: -279.101362 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: -194.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1102.163158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.163158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.021072 (E_RNA) where: Base-Base interactions energy: -635.353 where: short stacking energy: -263.472 Base-Backbone interact. energy: -1.101 local terms energy: -260.566970 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -73.510 Dist. restrs. and SS energy: -205.142 (S_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: 389 Temperature: 1.250000 Total energy: -1060.922268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.922268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.665260 (E_RNA) where: Base-Base interactions energy: -599.548 where: short stacking energy: -257.094 Base-Backbone interact. energy: -0.150 local terms energy: -257.966862 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: -203.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1054.163153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.163153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.849288 (E_RNA) where: Base-Base interactions energy: -592.773 where: short stacking energy: -239.629 Base-Backbone interact. energy: 1.421 local terms energy: -259.497647 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -67.825 Dist. restrs. and SS energy: -203.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1018.433268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.433268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.604004 (E_RNA) where: Base-Base interactions energy: -563.982 where: short stacking energy: -229.012 Base-Backbone interact. energy: 0.304 local terms energy: -256.926627 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: -197.829 (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: 390 Temperature: 0.900000 Total energy: -1328.580273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.580273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.220981 (E_RNA) where: Base-Base interactions energy: -796.890 where: short stacking energy: -310.855 Base-Backbone interact. energy: -0.870 local terms energy: -327.461352 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: -203.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1288.598550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.598550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.798550 (E_RNA) where: Base-Base interactions energy: -750.956 where: short stacking energy: -312.379 Base-Backbone interact. energy: -1.574 local terms energy: -327.268631 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -96.545 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1252.878135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.878135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.730510 (E_RNA) where: Base-Base interactions energy: -732.879 where: short stacking energy: -308.537 Base-Backbone interact. energy: -0.861 local terms energy: -313.990255 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -94.794 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1188.857707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.857707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.892447 (E_RNA) where: Base-Base interactions energy: -681.631 where: short stacking energy: -277.050 Base-Backbone interact. energy: -0.899 local terms energy: -299.362625 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -68.435 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -81.053 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. 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: -1135.663062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.663062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.188102 (E_RNA) where: Base-Base interactions energy: -637.954 where: short stacking energy: -258.632 Base-Backbone interact. energy: -1.703 local terms energy: -294.530682 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: -201.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1153.300571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.300571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.311240 (E_RNA) where: Base-Base interactions energy: -664.744 where: short stacking energy: -280.666 Base-Backbone interact. energy: -0.713 local terms energy: -280.854135 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: -206.989 (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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1065.230089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.230089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.736453 (E_RNA) where: Base-Base interactions energy: -590.343 where: short stacking energy: -233.840 Base-Backbone interact. energy: 0.155 local terms energy: -273.548737 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: -201.494 (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: 390 Temperature: 1.250000 Total energy: -1069.516861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.516861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.500531 (E_RNA) where: Base-Base interactions energy: -593.261 where: short stacking energy: -238.619 Base-Backbone interact. energy: -0.498 local terms energy: -279.741427 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -68.407 Dist. restrs. and SS energy: -196.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1032.226870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.226870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.157945 (E_RNA) where: Base-Base interactions energy: -587.685 where: short stacking energy: -222.031 Base-Backbone interact. energy: 0.972 local terms energy: -240.445134 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: -205.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1022.919400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.919400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.390752 (E_RNA) where: Base-Base interactions energy: -565.045 where: short stacking energy: -221.524 Base-Backbone interact. energy: -1.259 local terms energy: -255.086057 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: -201.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1315.088086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.088086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.288086 (E_RNA) where: Base-Base interactions energy: -773.367 where: short stacking energy: -289.920 Base-Backbone interact. energy: -3.907 local terms energy: -329.013495 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -74.459 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -54.185 tors. eta vs tors. theta energy: -85.641 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1283.056136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.056136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.728722 (E_RNA) where: Base-Base interactions energy: -762.036 where: short stacking energy: -302.579 Base-Backbone interact. energy: -1.266 local terms energy: -316.426821 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -90.141 Dist. restrs. and SS energy: -203.327 (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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1266.628046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.628046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.828046 (E_RNA) where: Base-Base interactions energy: -738.790 where: short stacking energy: -299.736 Base-Backbone interact. energy: -1.087 local terms energy: -317.950926 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -91.503 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1185.790465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.790465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.990465 (E_RNA) where: Base-Base interactions energy: -685.220 where: short stacking energy: -283.937 Base-Backbone interact. energy: 0.947 local terms energy: -292.717383 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -87.237 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1157.801742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.801742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.817934 (E_RNA) where: Base-Base interactions energy: -654.471 where: short stacking energy: -261.935 Base-Backbone interact. energy: -0.788 local terms energy: -295.559172 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1128.673503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.673503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.211517 (E_RNA) where: Base-Base interactions energy: -643.251 where: short stacking energy: -266.082 Base-Backbone interact. energy: -0.672 local terms energy: -283.288266 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -74.355 Dist. restrs. and SS energy: -201.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1080.901666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.901666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.762966 (E_RNA) where: Base-Base interactions energy: -616.072 where: short stacking energy: -259.556 Base-Backbone interact. energy: -1.289 local terms energy: -258.401802 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1063.173362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.173362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.211601 (E_RNA) where: Base-Base interactions energy: -589.856 where: short stacking energy: -241.618 Base-Backbone interact. energy: 0.922 local terms energy: -267.277557 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -64.476 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1035.125952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.125952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.946644 (E_RNA) where: Base-Base interactions energy: -580.268 where: short stacking energy: -223.449 Base-Backbone interact. energy: 0.110 local terms energy: -249.788222 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1044.880602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.880602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.487400 (E_RNA) where: Base-Base interactions energy: -591.429 where: short stacking energy: -248.210 Base-Backbone interact. energy: -0.467 local terms energy: -251.591396 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: -201.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1303.485759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.485759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.575852 (E_RNA) where: Base-Base interactions energy: -773.344 where: short stacking energy: -308.181 Base-Backbone interact. energy: -1.194 local terms energy: -322.037726 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -94.571 Dist. restrs. and SS energy: -206.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1297.595042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.595042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.606552 (E_RNA) where: Base-Base interactions energy: -764.384 where: short stacking energy: -291.213 Base-Backbone interact. energy: 1.555 local terms energy: -327.777523 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -89.835 Dist. restrs. and SS energy: -206.988 (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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1279.249868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.249868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.258138 (E_RNA) where: Base-Base interactions energy: -736.716 where: short stacking energy: -314.654 Base-Backbone interact. energy: -1.662 local terms energy: -333.880709 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -72.563 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -100.956 Dist. restrs. and SS energy: -206.992 (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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1163.949726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.949726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.960863 (E_RNA) where: Base-Base interactions energy: -649.560 where: short stacking energy: -274.025 Base-Backbone interact. energy: -0.421 local terms energy: -306.979922 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1150.031780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.031780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.067814 (E_RNA) where: Base-Base interactions energy: -673.378 where: short stacking energy: -283.839 Base-Backbone interact. energy: -0.843 local terms energy: -268.846598 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: -206.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1129.142606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.142606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.027904 (E_RNA) where: Base-Base interactions energy: -632.892 where: short stacking energy: -258.366 Base-Backbone interact. energy: -2.654 local terms energy: -288.482533 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -80.727 Dist. restrs. and SS energy: -205.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1072.864147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.864147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.884836 (E_RNA) where: Base-Base interactions energy: -599.646 where: short stacking energy: -236.507 Base-Backbone interact. energy: -0.302 local terms energy: -265.937117 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1045.591217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.591217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.592383 (E_RNA) where: Base-Base interactions energy: -573.615 where: short stacking energy: -224.297 Base-Backbone interact. energy: -3.237 local terms energy: -261.741087 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1043.356158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.356158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.525648 (E_RNA) where: Base-Base interactions energy: -582.590 where: short stacking energy: -227.620 Base-Backbone interact. energy: -1.201 local terms energy: -263.734013 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -70.477 Dist. restrs. and SS energy: -195.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1022.495968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.495968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.158986 (E_RNA) where: Base-Base interactions energy: -571.495 where: short stacking energy: -219.008 Base-Backbone interact. energy: -0.564 local terms energy: -247.099796 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: -203.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1302.743522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.743522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.582131 (E_RNA) where: Base-Base interactions energy: -768.510 where: short stacking energy: -319.600 Base-Backbone interact. energy: 0.440 local terms energy: -329.512404 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -94.431 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1281.373394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.373394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.573394 (E_RNA) where: Base-Base interactions energy: -750.863 where: short stacking energy: -300.184 Base-Backbone interact. energy: 0.197 local terms energy: -321.907309 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -88.238 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1273.657137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.657137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.487817 (E_RNA) where: Base-Base interactions energy: -732.529 where: short stacking energy: -301.733 Base-Backbone interact. energy: -2.335 local terms energy: -333.624513 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -97.440 Dist. restrs. and SS energy: -205.169 (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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1191.773155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.773155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.973155 (E_RNA) where: Base-Base interactions energy: -665.507 where: short stacking energy: -284.664 Base-Backbone interact. energy: 1.978 local terms energy: -319.444082 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -91.311 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1156.588522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.588522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.788522 (E_RNA) where: Base-Base interactions energy: -653.103 where: short stacking energy: -268.501 Base-Backbone interact. energy: -0.628 local terms energy: -294.057717 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -78.493 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1126.970729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.970729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.775402 (E_RNA) where: Base-Base interactions energy: -646.145 where: short stacking energy: -275.367 Base-Backbone interact. energy: -0.194 local terms energy: -275.436264 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -75.220 Dist. restrs. and SS energy: -205.195 (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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1097.226402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.226402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.029751 (E_RNA) where: Base-Base interactions energy: -603.416 where: short stacking energy: -245.722 Base-Backbone interact. energy: -1.658 local terms energy: -286.955529 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: -205.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1070.258275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.258275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.780440 (E_RNA) where: Base-Base interactions energy: -596.704 where: short stacking energy: -240.994 Base-Backbone interact. energy: 0.414 local terms energy: -272.490049 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -68.867 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: -201.478 (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: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1029.765719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.765719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.433131 (E_RNA) where: Base-Base interactions energy: -569.157 where: short stacking energy: -230.604 Base-Backbone interact. energy: 1.333 local terms energy: -258.609277 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: -203.333 (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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1005.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.875942 (E_RNA) where: Base-Base interactions energy: -545.232 where: short stacking energy: -211.249 Base-Backbone interact. energy: -1.741 local terms energy: -252.903509 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: -205.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1312.436267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.436267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.486286 (E_RNA) where: Base-Base interactions energy: -769.716 where: short stacking energy: -316.259 Base-Backbone interact. energy: -1.513 local terms energy: -334.257053 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -77.867 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -97.649 Dist. restrs. and SS energy: -206.950 (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: 394 Temperature: 0.950000 Total energy: -1293.130529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.130529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.330529 (E_RNA) where: Base-Base interactions energy: -766.882 where: short stacking energy: -297.618 Base-Backbone interact. energy: -3.048 local terms energy: -314.399715 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -68.487 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -86.964 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1193.600708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.600708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.800708 (E_RNA) where: Base-Base interactions energy: -683.105 where: short stacking energy: -277.783 Base-Backbone interact. energy: -0.086 local terms energy: -301.609879 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -62.729 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -88.249 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1243.174465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.174465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.803190 (E_RNA) where: Base-Base interactions energy: -719.918 where: short stacking energy: -287.342 Base-Backbone interact. energy: -1.565 local terms energy: -318.320072 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -94.615 Dist. restrs. and SS energy: -203.371 (S_DIST_RNA) chem. 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: -1149.167756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.167756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.020811 (E_RNA) where: Base-Base interactions energy: -653.090 where: short stacking energy: -268.853 Base-Backbone interact. energy: -1.022 local terms energy: -289.909198 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -85.679 Dist. restrs. and SS energy: -205.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1129.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.737654 (E_RNA) where: Base-Base interactions energy: -645.637 where: short stacking energy: -259.497 Base-Backbone interact. energy: -0.622 local terms energy: -274.478826 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1085.647243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.647243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.847243 (E_RNA) where: Base-Base interactions energy: -605.281 where: short stacking energy: -252.946 Base-Backbone interact. energy: -0.339 local terms energy: -271.227268 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1058.592007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.592007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.630202 (E_RNA) where: Base-Base interactions energy: -601.167 where: short stacking energy: -242.647 Base-Backbone interact. energy: -2.102 local terms energy: -248.360537 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1023.148167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.148167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.775279 (E_RNA) where: Base-Base interactions energy: -565.300 where: short stacking energy: -226.499 Base-Backbone interact. energy: 1.609 local terms energy: -256.085013 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: -203.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -985.990813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.990813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.962360 (E_RNA) where: Base-Base interactions energy: -559.490 where: short stacking energy: -225.940 Base-Backbone interact. energy: 0.424 local terms energy: -230.896060 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: -196.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1308.724335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.724335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.550746 (E_RNA) where: Base-Base interactions energy: -761.194 where: short stacking energy: -312.001 Base-Backbone interact. energy: -1.043 local terms energy: -341.313340 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -65.660 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -95.084 Dist. restrs. and SS energy: -205.174 (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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1283.340662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.340662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.160378 (E_RNA) where: Base-Base interactions energy: -752.696 where: short stacking energy: -298.005 Base-Backbone interact. energy: -0.946 local terms energy: -324.518234 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -89.223 Dist. restrs. and SS energy: -205.180 (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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1192.152755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.152755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.056823 (E_RNA) where: Base-Base interactions energy: -672.107 where: short stacking energy: -290.589 Base-Backbone interact. energy: -0.376 local terms energy: -314.574065 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -89.066 Dist. restrs. and SS energy: -205.096 (S_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: 395 Temperature: 1.050000 Total energy: -1240.458446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.458446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.190932 (E_RNA) where: Base-Base interactions energy: -735.064 where: short stacking energy: -290.960 Base-Backbone interact. energy: -0.748 local terms energy: -301.379264 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -85.447 Dist. restrs. and SS energy: -203.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1149.923629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.923629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.581463 (E_RNA) where: Base-Base interactions energy: -655.172 where: short stacking energy: -270.477 Base-Backbone interact. energy: -0.348 local terms energy: -291.061853 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -79.545 Dist. restrs. and SS energy: -203.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1100.474687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.474687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.334305 (E_RNA) where: Base-Base interactions energy: -619.049 where: short stacking energy: -264.405 Base-Backbone interact. energy: 1.603 local terms energy: -277.888260 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: -205.140 (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: 395 Temperature: 1.200000 Total energy: -1107.251616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.251616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.269168 (E_RNA) where: Base-Base interactions energy: -611.327 where: short stacking energy: -245.759 Base-Backbone interact. energy: -0.435 local terms energy: -288.507376 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: -206.982 (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: 395 Temperature: 1.250000 Total energy: -1051.530343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.530343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.391619 (E_RNA) where: Base-Base interactions energy: -584.388 where: short stacking energy: -233.159 Base-Backbone interact. energy: -1.422 local terms energy: -260.581073 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: -205.139 (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: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1043.255887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.255887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.958918 (E_RNA) where: Base-Base interactions energy: -579.730 where: short stacking energy: -214.742 Base-Backbone interact. energy: -0.553 local terms energy: -259.676038 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: -203.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -998.191626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.191626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.833431 (E_RNA) where: Base-Base interactions energy: -566.179 where: short stacking energy: -239.403 Base-Backbone interact. energy: -1.612 local terms energy: -240.042016 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: -190.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1312.787433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.787433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.987433 (E_RNA) where: Base-Base interactions energy: -771.444 where: short stacking energy: -305.680 Base-Backbone interact. energy: -0.659 local terms energy: -331.885115 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -48.650 tors. eta vs tors. theta energy: -91.221 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1268.913256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.913256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.913260 (E_RNA) where: Base-Base interactions energy: -750.558 where: short stacking energy: -273.452 Base-Backbone interact. energy: -2.223 local terms energy: -309.132632 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -85.888 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1269.894083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.894083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.745606 (E_RNA) where: Base-Base interactions energy: -744.142 where: short stacking energy: -293.455 Base-Backbone interact. energy: -1.174 local terms energy: -323.429255 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -93.706 Dist. restrs. and SS energy: -201.148 (S_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: 396 Temperature: 1.050000 Total energy: -1187.179835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.179835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.379835 (E_RNA) where: Base-Base interactions energy: -674.776 where: short stacking energy: -278.473 Base-Backbone interact. energy: -0.728 local terms energy: -302.874995 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -84.749 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1136.023605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.023605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.031600 (E_RNA) where: Base-Base interactions energy: -629.774 where: short stacking energy: -239.547 Base-Backbone interact. energy: -2.849 local terms energy: -296.408474 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -69.423 flat angles C4'-P-C4' energy: -64.946 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: -206.992 (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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1116.690303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.690303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.312798 (E_RNA) where: Base-Base interactions energy: -634.619 where: short stacking energy: -258.397 Base-Backbone interact. energy: -0.834 local terms energy: -277.859709 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -76.729 Dist. restrs. and SS energy: -203.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1084.938933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.938933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.257939 (E_RNA) where: Base-Base interactions energy: -628.305 where: short stacking energy: -261.158 Base-Backbone interact. energy: -1.641 local terms energy: -255.312652 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: -199.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1053.425252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.425252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.264956 (E_RNA) where: Base-Base interactions energy: -589.114 where: short stacking energy: -236.681 Base-Backbone interact. energy: -3.418 local terms energy: -255.732427 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1025.775346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.775346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.611172 (E_RNA) where: Base-Base interactions energy: -565.489 where: short stacking energy: -225.590 Base-Backbone interact. energy: -2.585 local terms energy: -252.537486 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: -205.164 (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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1026.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.820934 (E_RNA) where: Base-Base interactions energy: -583.303 where: short stacking energy: -234.910 Base-Backbone interact. energy: 2.744 local terms energy: -244.262043 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: -201.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1315.503151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.503151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.540924 (E_RNA) where: Base-Base interactions energy: -784.222 where: short stacking energy: -307.396 Base-Backbone interact. energy: -3.002 local terms energy: -321.316921 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -86.286 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1298.564834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.564834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.576198 (E_RNA) where: Base-Base interactions energy: -767.384 where: short stacking energy: -304.730 Base-Backbone interact. energy: 0.695 local terms energy: -324.887711 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. 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: -1261.696864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.696864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.374330 (E_RNA) where: Base-Base interactions energy: -737.752 where: short stacking energy: -299.549 Base-Backbone interact. energy: 2.063 local terms energy: -322.685734 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -100.400 Dist. restrs. and SS energy: -203.323 (S_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: 397 Temperature: 1.050000 Total energy: -1169.852058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.852058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.670013 (E_RNA) where: Base-Base interactions energy: -656.517 where: short stacking energy: -274.596 Base-Backbone interact. energy: -1.083 local terms energy: -307.070314 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -64.277 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -83.024 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1152.340089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.340089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.152887 (E_RNA) where: Base-Base interactions energy: -658.072 where: short stacking energy: -276.768 Base-Backbone interact. energy: -0.901 local terms energy: -288.180028 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -80.502 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1127.464310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.464310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.124758 (E_RNA) where: Base-Base interactions energy: -629.796 where: short stacking energy: -266.717 Base-Backbone interact. energy: -2.564 local terms energy: -291.764554 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: -203.340 (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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1095.246847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.246847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.889891 (E_RNA) where: Base-Base interactions energy: -627.014 where: short stacking energy: -253.091 Base-Backbone interact. energy: -1.927 local terms energy: -262.948784 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: -203.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1066.289300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.289300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.489300 (E_RNA) where: Base-Base interactions energy: -598.794 where: short stacking energy: -249.210 Base-Backbone interact. energy: 2.377 local terms energy: -261.072404 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1038.382554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.382554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.100819 (E_RNA) where: Base-Base interactions energy: -561.379 where: short stacking energy: -231.083 Base-Backbone interact. energy: -0.875 local terms energy: -272.846497 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: -203.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1009.713460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.713460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.534958 (E_RNA) where: Base-Base interactions energy: -574.311 where: short stacking energy: -231.839 Base-Backbone interact. energy: 4.156 local terms energy: -234.380593 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1315.666813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.666813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.308508 (E_RNA) where: Base-Base interactions energy: -785.487 where: short stacking energy: -308.116 Base-Backbone interact. energy: -1.235 local terms energy: -325.586234 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -91.196 Dist. restrs. and SS energy: -203.358 (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: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1277.716091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.716091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.916091 (E_RNA) where: Base-Base interactions energy: -759.323 where: short stacking energy: -292.556 Base-Backbone interact. energy: -1.253 local terms energy: -308.339674 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -53.135 tors. eta vs tors. theta energy: -86.577 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1280.830213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.830213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.860408 (E_RNA) where: Base-Base interactions energy: -741.550 where: short stacking energy: -307.396 Base-Backbone interact. energy: -0.876 local terms energy: -331.434059 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -93.792 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1181.279595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.279595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.479595 (E_RNA) where: Base-Base interactions energy: -649.930 where: short stacking energy: -262.954 Base-Backbone interact. energy: -0.328 local terms energy: -322.222133 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -82.693 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1140.402450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.402450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.237465 (E_RNA) where: Base-Base interactions energy: -650.396 where: short stacking energy: -271.315 Base-Backbone interact. energy: -0.997 local terms energy: -283.845122 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: -205.165 (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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1118.859747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.859747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.643690 (E_RNA) where: Base-Base interactions energy: -648.522 where: short stacking energy: -257.314 Base-Backbone interact. energy: 0.695 local terms energy: -276.816796 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: -194.216 (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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1102.864331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.864331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.689552 (E_RNA) where: Base-Base interactions energy: -630.785 where: short stacking energy: -261.844 Base-Backbone interact. energy: -0.038 local terms energy: -266.866117 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1074.756733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.756733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.554686 (E_RNA) where: Base-Base interactions energy: -616.365 where: short stacking energy: -242.467 Base-Backbone interact. energy: -1.165 local terms energy: -254.024863 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: -203.202 (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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1050.965075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.965075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.165075 (E_RNA) where: Base-Base interactions energy: -575.114 where: short stacking energy: -226.478 Base-Backbone interact. energy: -1.875 local terms energy: -265.175846 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1019.830307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.830307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.348048 (E_RNA) where: Base-Base interactions energy: -572.784 where: short stacking energy: -228.907 Base-Backbone interact. energy: -0.453 local terms energy: -245.110841 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: -201.482 (S_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: 399 Temperature: 0.900000 Total energy: -1340.634379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.634379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.652586 (E_RNA) where: Base-Base interactions energy: -810.196 where: short stacking energy: -316.470 Base-Backbone interact. energy: -1.505 local terms energy: -321.951816 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -70.573 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -90.656 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1309.599212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.599212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.417023 (E_RNA) where: Base-Base interactions energy: -770.708 where: short stacking energy: -298.895 Base-Backbone interact. energy: -3.027 local terms energy: -330.682156 where: bonds (distance) C4'-P energy: -63.057 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -90.034 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1271.820962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.820962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.831442 (E_RNA) where: Base-Base interactions energy: -742.332 where: short stacking energy: -296.184 Base-Backbone interact. energy: 1.893 local terms energy: -324.392828 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -94.399 Dist. restrs. and SS energy: -206.990 (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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1205.622861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.622861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.460698 (E_RNA) where: Base-Base interactions energy: -697.091 where: short stacking energy: -277.495 Base-Backbone interact. energy: -1.017 local terms energy: -302.352335 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: -205.162 (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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1146.743892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.743892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.397970 (E_RNA) where: Base-Base interactions energy: -631.236 where: short stacking energy: -266.032 Base-Backbone interact. energy: 0.675 local terms energy: -312.837820 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -66.066 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -76.427 Dist. restrs. and SS energy: -203.346 (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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1143.053846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.053846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.593468 (E_RNA) where: Base-Base interactions energy: -651.568 where: short stacking energy: -268.115 Base-Backbone interact. energy: -1.381 local terms energy: -288.644009 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: -201.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1129.068425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.068425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.115157 (E_RNA) where: Base-Base interactions energy: -640.230 where: short stacking energy: -260.520 Base-Backbone interact. energy: -1.388 local terms energy: -280.497995 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -206.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1091.584747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.584747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.420385 (E_RNA) where: Base-Base interactions energy: -619.659 where: short stacking energy: -237.050 Base-Backbone interact. energy: -1.371 local terms energy: -265.390591 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1034.505750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.505750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.161656 (E_RNA) where: Base-Base interactions energy: -590.487 where: short stacking energy: -230.895 Base-Backbone interact. energy: 0.493 local terms energy: -241.167653 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: -203.344 (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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1004.739073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.739073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.604844 (E_RNA) where: Base-Base interactions energy: -553.157 where: short stacking energy: -211.369 Base-Backbone interact. energy: 2.099 local terms energy: -248.546629 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: -205.134 (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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1334.537568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.537568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.553009 (E_RNA) where: Base-Base interactions energy: -788.725 where: short stacking energy: -301.454 Base-Backbone interact. energy: -2.852 local terms energy: -335.976105 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -90.749 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. 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: -1292.886207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.886207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.696152 (E_RNA) where: Base-Base interactions energy: -765.735 where: short stacking energy: -319.897 Base-Backbone interact. energy: -3.116 local terms energy: -318.844194 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -93.193 Dist. restrs. and SS energy: -205.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1274.039229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.039229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.536497 (E_RNA) where: Base-Base interactions energy: -729.770 where: short stacking energy: -309.837 Base-Backbone interact. energy: -1.617 local terms energy: -341.149649 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -77.067 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -98.952 Dist. restrs. and SS energy: -201.503 (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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1175.332319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.332319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.191058 (E_RNA) where: Base-Base interactions energy: -672.295 where: short stacking energy: -278.427 Base-Backbone interact. energy: -0.582 local terms energy: -297.314782 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: -205.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1158.898834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.898834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.919657 (E_RNA) where: Base-Base interactions energy: -657.211 where: short stacking energy: -277.552 Base-Backbone interact. energy: -0.566 local terms energy: -294.142159 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -83.966 Dist. restrs. and SS energy: -206.979 (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: 400 Temperature: 1.150000 Total energy: -1121.603882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.603882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.494883 (E_RNA) where: Base-Base interactions energy: -624.527 where: short stacking energy: -271.612 Base-Backbone interact. energy: -0.827 local terms energy: -291.141312 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: -205.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1119.984493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.984493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.831878 (E_RNA) where: Base-Base interactions energy: -640.792 where: short stacking energy: -256.392 Base-Backbone interact. energy: -0.875 local terms energy: -273.165396 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: -205.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1085.481940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.481940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.286964 (E_RNA) where: Base-Base interactions energy: -592.077 where: short stacking energy: -241.777 Base-Backbone interact. energy: -0.465 local terms energy: -287.744576 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -78.493 Dist. restrs. and SS energy: -205.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1037.242922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.242922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.764660 (E_RNA) where: Base-Base interactions energy: -571.169 where: short stacking energy: -235.075 Base-Backbone interact. energy: -0.782 local terms energy: -263.813511 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: -201.478 (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: 400 Temperature: 1.350000 Total energy: -993.928499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.928499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.448777 (E_RNA) where: Base-Base interactions energy: -555.033 where: short stacking energy: -211.841 Base-Backbone interact. energy: -2.786 local terms energy: -236.630579 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: -199.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1310.256792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.256792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.275201 (E_RNA) where: Base-Base interactions energy: -776.205 where: short stacking energy: -297.388 Base-Backbone interact. energy: -2.198 local terms energy: -324.872845 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -71.525 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -92.215 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1305.671988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.671988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.676627 (E_RNA) where: Base-Base interactions energy: -768.095 where: short stacking energy: -320.679 Base-Backbone interact. energy: -2.006 local terms energy: -328.575896 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -90.405 Dist. restrs. and SS energy: -206.995 (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: 401 Temperature: 1.000000 Total energy: -1245.341801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.341801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.163135 (E_RNA) where: Base-Base interactions energy: -714.874 where: short stacking energy: -287.832 Base-Backbone interact. energy: 1.138 local terms energy: -326.427859 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -91.959 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1194.790691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.790691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.252324 (E_RNA) where: Base-Base interactions energy: -681.491 where: short stacking energy: -273.620 Base-Backbone interact. energy: -2.669 local terms energy: -309.092184 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: -201.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1182.754839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.754839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.574059 (E_RNA) where: Base-Base interactions energy: -659.415 where: short stacking energy: -276.974 Base-Backbone interact. energy: -0.204 local terms energy: -317.954801 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -90.375 Dist. restrs. and SS energy: -205.181 (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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1132.723769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.723769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.100842 (E_RNA) where: Base-Base interactions energy: -634.641 where: short stacking energy: -272.197 Base-Backbone interact. energy: -1.809 local terms energy: -296.650742 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -79.114 Dist. restrs. and SS energy: -199.623 (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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1104.060734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.060734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.067416 (E_RNA) where: Base-Base interactions energy: -618.640 where: short stacking energy: -245.951 Base-Backbone interact. energy: -0.935 local terms energy: -277.492387 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: -206.993 (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: 401 Temperature: 1.250000 Total energy: -1076.351753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.351753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.029143 (E_RNA) where: Base-Base interactions energy: -609.989 where: short stacking energy: -261.469 Base-Backbone interact. energy: -0.159 local terms energy: -262.881120 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: -203.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1026.465134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.465134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.769790 (E_RNA) where: Base-Base interactions energy: -577.340 where: short stacking energy: -234.184 Base-Backbone interact. energy: -0.811 local terms energy: -248.618612 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: -199.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1004.181456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.181456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.710160 (E_RNA) where: Base-Base interactions energy: -564.613 where: short stacking energy: -218.771 Base-Backbone interact. energy: -1.320 local terms energy: -236.776977 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: -201.471 (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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1312.822608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.822608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.022608 (E_RNA) where: Base-Base interactions energy: -771.935 where: short stacking energy: -317.997 Base-Backbone interact. energy: -0.348 local terms energy: -331.740103 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -93.671 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1305.356305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.356305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.556305 (E_RNA) where: Base-Base interactions energy: -757.037 where: short stacking energy: -309.502 Base-Backbone interact. energy: -1.077 local terms energy: -338.442617 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -97.507 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1266.942541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.942541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.142541 (E_RNA) where: Base-Base interactions energy: -731.169 where: short stacking energy: -294.475 Base-Backbone interact. energy: -2.860 local terms energy: -324.113525 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -94.926 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1185.239833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.239833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.272416 (E_RNA) where: Base-Base interactions energy: -672.595 where: short stacking energy: -279.717 Base-Backbone interact. energy: -0.973 local terms energy: -304.704610 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -85.544 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1153.528452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.528452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.728452 (E_RNA) where: Base-Base interactions energy: -651.643 where: short stacking energy: -281.555 Base-Backbone interact. energy: -1.182 local terms energy: -291.902601 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -78.354 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1114.126976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.968751 (E_RNA) where: Base-Base interactions energy: -631.241 where: short stacking energy: -245.974 Base-Backbone interact. energy: -0.368 local terms energy: -277.360094 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -71.025 Dist. restrs. and SS energy: -205.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1138.452575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.452575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.793423 (E_RNA) where: Base-Base interactions energy: -659.296 where: short stacking energy: -267.819 Base-Backbone interact. energy: -3.055 local terms energy: -276.441958 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: -199.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1064.253266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.253266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.068598 (E_RNA) where: Base-Base interactions energy: -605.960 where: short stacking energy: -251.550 Base-Backbone interact. energy: 0.017 local terms energy: -253.125438 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -70.710 Dist. restrs. and SS energy: -205.185 (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: 402 Temperature: 1.300000 Total energy: -1033.549889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.549889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.749889 (E_RNA) where: Base-Base interactions energy: -575.234 where: short stacking energy: -230.749 Base-Backbone interact. energy: -0.856 local terms energy: -248.660187 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -69.309 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1010.617139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.617139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.455055 (E_RNA) where: Base-Base interactions energy: -563.412 where: short stacking energy: -228.111 Base-Backbone interact. energy: -1.043 local terms energy: -240.999911 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: -205.162 (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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1329.446687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.446687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.294562 (E_RNA) where: Base-Base interactions energy: -790.507 where: short stacking energy: -316.355 Base-Backbone interact. energy: 4.142 local terms energy: -337.928850 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -101.562 Dist. restrs. and SS energy: -205.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1290.628584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.628584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.828584 (E_RNA) where: Base-Base interactions energy: -756.796 where: short stacking energy: -304.071 Base-Backbone interact. energy: -1.356 local terms energy: -323.676274 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -70.547 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -92.793 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1231.559527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.384512 (E_RNA) where: Base-Base interactions energy: -723.918 where: short stacking energy: -288.002 Base-Backbone interact. energy: -0.189 local terms energy: -306.278077 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -84.564 Dist. restrs. and SS energy: -201.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1159.450687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.450687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.458817 (E_RNA) where: Base-Base interactions energy: -653.162 where: short stacking energy: -249.807 Base-Backbone interact. energy: -1.571 local terms energy: -297.726068 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: -206.992 (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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1180.126468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.126468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.766915 (E_RNA) where: Base-Base interactions energy: -675.669 where: short stacking energy: -294.026 Base-Backbone interact. energy: -0.425 local terms energy: -300.673156 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -85.382 Dist. restrs. and SS energy: -203.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1149.700566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.700566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.223080 (E_RNA) where: Base-Base interactions energy: -652.875 where: short stacking energy: -279.935 Base-Backbone interact. energy: -1.716 local terms energy: -293.631363 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: -201.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1109.583200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.583200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.899488 (E_RNA) where: Base-Base interactions energy: -636.394 where: short stacking energy: -252.642 Base-Backbone interact. energy: 1.460 local terms energy: -274.965402 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -70.043 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: -199.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1046.628290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.628290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.196852 (E_RNA) where: Base-Base interactions energy: -607.972 where: short stacking energy: -237.493 Base-Backbone interact. energy: 1.092 local terms energy: -238.316951 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: -201.431 (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: 403 Temperature: 1.300000 Total energy: -1050.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.398412 (E_RNA) where: Base-Base interactions energy: -572.310 where: short stacking energy: -227.616 Base-Backbone interact. energy: 0.043 local terms energy: -273.131583 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: -205.158 (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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1018.864274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.864274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.753802 (E_RNA) where: Base-Base interactions energy: -568.492 where: short stacking energy: -221.901 Base-Backbone interact. energy: 0.793 local terms energy: -246.054242 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: -205.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1307.755420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.755420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.756185 (E_RNA) where: Base-Base interactions energy: -774.088 where: short stacking energy: -310.389 Base-Backbone interact. energy: 3.069 local terms energy: -329.736874 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -100.086 Dist. restrs. and SS energy: -206.999 (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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1287.281405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.281405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.481405 (E_RNA) where: Base-Base interactions energy: -755.525 where: short stacking energy: -304.812 Base-Backbone interact. energy: -1.916 local terms energy: -321.040480 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -68.415 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -94.176 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1253.203170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.203170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.058138 (E_RNA) where: Base-Base interactions energy: -733.406 where: short stacking energy: -306.457 Base-Backbone interact. energy: -1.706 local terms energy: -312.946597 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -92.980 Dist. restrs. and SS energy: -205.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1174.171024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.171024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.177018 (E_RNA) where: Base-Base interactions energy: -654.407 where: short stacking energy: -279.123 Base-Backbone interact. energy: -1.173 local terms energy: -311.597067 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -85.540 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1143.076117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.076117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.094380 (E_RNA) where: Base-Base interactions energy: -663.638 where: short stacking energy: -267.979 Base-Backbone interact. energy: -0.459 local terms energy: -271.996783 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1141.668413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.668413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.473419 (E_RNA) where: Base-Base interactions energy: -652.255 where: short stacking energy: -259.299 Base-Backbone interact. energy: 0.026 local terms energy: -284.244107 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: -205.195 (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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1123.316250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.316250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.321112 (E_RNA) where: Base-Base interactions energy: -626.758 where: short stacking energy: -260.248 Base-Backbone interact. energy: -0.691 local terms energy: -288.872337 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -89.755 Dist. restrs. and SS energy: -206.995 (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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1051.494761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.494761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.337722 (E_RNA) where: Base-Base interactions energy: -604.261 where: short stacking energy: -238.195 Base-Backbone interact. energy: 2.917 local terms energy: -244.993412 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: -205.157 (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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1032.716508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.716508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.821933 (E_RNA) where: Base-Base interactions energy: -584.323 where: short stacking energy: -235.068 Base-Backbone interact. energy: -1.894 local terms energy: -248.604798 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: -197.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1031.422445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.422445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.278536 (E_RNA) where: Base-Base interactions energy: -571.685 where: short stacking energy: -234.230 Base-Backbone interact. energy: 0.330 local terms energy: -254.922689 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: -205.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1304.975968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.975968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.005102 (E_RNA) where: Base-Base interactions energy: -765.363 where: short stacking energy: -312.419 Base-Backbone interact. energy: -0.052 local terms energy: -332.590653 where: bonds (distance) C4'-P energy: -66.137 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -97.129 Dist. restrs. and SS energy: -206.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1295.151925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.151925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.174531 (E_RNA) where: Base-Base interactions energy: -760.852 where: short stacking energy: -297.028 Base-Backbone interact. energy: -2.076 local terms energy: -325.246575 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -93.507 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1243.377394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.377394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.396571 (E_RNA) where: Base-Base interactions energy: -707.651 where: short stacking energy: -291.400 Base-Backbone interact. energy: -0.410 local terms energy: -328.335550 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1173.788301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.788301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.699078 (E_RNA) where: Base-Base interactions energy: -662.775 where: short stacking energy: -285.388 Base-Backbone interact. energy: -0.636 local terms energy: -305.287971 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -86.370 Dist. restrs. and SS energy: -205.089 (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: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1169.518643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.518643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.353747 (E_RNA) where: Base-Base interactions energy: -664.623 where: short stacking energy: -283.234 Base-Backbone interact. energy: 0.377 local terms energy: -300.108004 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -84.887 Dist. restrs. and SS energy: -205.165 (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: 405 Temperature: 1.150000 Total energy: -1124.097696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.097696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.763398 (E_RNA) where: Base-Base interactions energy: -640.093 where: short stacking energy: -254.057 Base-Backbone interact. energy: 1.333 local terms energy: -282.002888 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1129.266641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.266641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.289415 (E_RNA) where: Base-Base interactions energy: -640.031 where: short stacking energy: -270.049 Base-Backbone interact. energy: -1.608 local terms energy: -280.649869 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -84.025 Dist. restrs. and SS energy: -206.977 (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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1071.658380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.658380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.421791 (E_RNA) where: Base-Base interactions energy: -599.476 where: short stacking energy: -242.328 Base-Backbone interact. energy: 1.184 local terms energy: -270.129518 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -64.553 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: -203.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1028.588825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.588825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.586683 (E_RNA) where: Base-Base interactions energy: -583.996 where: short stacking energy: -234.808 Base-Backbone interact. energy: -1.915 local terms energy: -246.675483 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: -196.002 (S_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: 405 Temperature: 1.350000 Total energy: -1041.186255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.186255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.697291 (E_RNA) where: Base-Base interactions energy: -585.918 where: short stacking energy: -239.153 Base-Backbone interact. energy: -2.096 local terms energy: -251.683579 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: -201.489 (S_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: 406 Temperature: 0.900000 Total energy: -1315.427375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.427375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.332216 (E_RNA) where: Base-Base interactions energy: -770.585 where: short stacking energy: -321.625 Base-Backbone interact. energy: -1.347 local terms energy: -338.400243 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -93.811 Dist. restrs. and SS energy: -205.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1279.380398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.380398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.580398 (E_RNA) where: Base-Base interactions energy: -754.198 where: short stacking energy: -310.573 Base-Backbone interact. energy: 3.243 local terms energy: -319.624858 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -96.557 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1229.982425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.982425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.602316 (E_RNA) where: Base-Base interactions energy: -702.009 where: short stacking energy: -294.970 Base-Backbone interact. energy: -0.482 local terms energy: -324.111167 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -49.440 tors. eta vs tors. theta energy: -94.653 Dist. restrs. and SS energy: -203.380 (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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1166.423531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.423531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.248338 (E_RNA) where: Base-Base interactions energy: -662.247 where: short stacking energy: -278.213 Base-Backbone interact. energy: 1.087 local terms energy: -300.088452 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1186.851179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.851179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.462549 (E_RNA) where: Base-Base interactions energy: -676.760 where: short stacking energy: -297.612 Base-Backbone interact. energy: -0.828 local terms energy: -305.874417 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -92.952 Dist. restrs. and SS energy: -203.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1113.118762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.118762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.821719 (E_RNA) where: Base-Base interactions energy: -635.744 where: short stacking energy: -255.706 Base-Backbone interact. energy: -1.624 local terms energy: -272.453532 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -73.200 Dist. restrs. and SS energy: -203.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1056.282116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.282116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.306365 (E_RNA) where: Base-Base interactions energy: -583.731 where: short stacking energy: -234.259 Base-Backbone interact. energy: -1.882 local terms energy: -263.693414 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: -206.976 (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: 406 Temperature: 1.250000 Total energy: -1106.205149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.205149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.251551 (E_RNA) where: Base-Base interactions energy: -624.256 where: short stacking energy: -249.376 Base-Backbone interact. energy: -2.024 local terms energy: -272.972233 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -80.988 Dist. restrs. and SS energy: -206.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1031.845464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.845464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.112380 (E_RNA) where: Base-Base interactions energy: -566.420 where: short stacking energy: -225.026 Base-Backbone interact. energy: -1.522 local terms energy: -264.170209 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: -199.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1026.460375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.460375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.498850 (E_RNA) where: Base-Base interactions energy: -586.613 where: short stacking energy: -240.860 Base-Backbone interact. energy: -1.999 local terms energy: -230.886305 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1313.719688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.719688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.732525 (E_RNA) where: Base-Base interactions energy: -764.317 where: short stacking energy: -321.296 Base-Backbone interact. energy: -1.463 local terms energy: -340.952933 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -72.226 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -96.225 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1292.470141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.470141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.474830 (E_RNA) where: Base-Base interactions energy: -761.100 where: short stacking energy: -296.909 Base-Backbone interact. energy: -0.230 local terms energy: -324.144827 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -70.457 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -90.387 Dist. restrs. and SS energy: -206.995 (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: 407 Temperature: 1.000000 Total energy: -1235.614138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.614138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.814138 (E_RNA) where: Base-Base interactions energy: -716.401 where: short stacking energy: -308.311 Base-Backbone interact. energy: 1.984 local terms energy: -312.396764 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -93.722 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1201.815715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.815715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.816328 (E_RNA) where: Base-Base interactions energy: -700.340 where: short stacking energy: -295.607 Base-Backbone interact. energy: -0.266 local terms energy: -294.210394 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -96.646 Dist. restrs. and SS energy: -206.999 (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: 407 Temperature: 1.100000 Total energy: -1159.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.703668 (E_RNA) where: Base-Base interactions energy: -664.958 where: short stacking energy: -292.218 Base-Backbone interact. energy: -0.811 local terms energy: -289.934693 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: -203.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1074.126295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.126295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.955295 (E_RNA) where: Base-Base interactions energy: -596.511 where: short stacking energy: -240.839 Base-Backbone interact. energy: -0.990 local terms energy: -271.454757 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: -205.171 (S_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: 407 Temperature: 1.200000 Total energy: -1081.194636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.394636 (E_RNA) where: Base-Base interactions energy: -611.711 where: short stacking energy: -242.239 Base-Backbone interact. energy: -0.988 local terms energy: -259.695327 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1071.045877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.045877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.547525 (E_RNA) where: Base-Base interactions energy: -607.771 where: short stacking energy: -243.202 Base-Backbone interact. energy: -1.166 local terms energy: -260.611295 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: -201.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1037.590836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.590836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.420974 (E_RNA) where: Base-Base interactions energy: -586.619 where: short stacking energy: -239.194 Base-Backbone interact. energy: 0.653 local terms energy: -246.454406 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -68.528 Dist. restrs. and SS energy: -205.170 (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: 407 Temperature: 1.350000 Total energy: -986.618750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.618750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.315699 (E_RNA) where: Base-Base interactions energy: -535.576 where: short stacking energy: -205.022 Base-Backbone interact. energy: -3.353 local terms energy: -244.387349 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: -203.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1325.105030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.105030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.965454 (E_RNA) where: Base-Base interactions energy: -797.356 where: short stacking energy: -319.169 Base-Backbone interact. energy: -1.395 local terms energy: -321.215022 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -47.431 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: -205.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1307.060437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.060437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.908009 (E_RNA) where: Base-Base interactions energy: -757.873 where: short stacking energy: -309.966 Base-Backbone interact. energy: -2.309 local terms energy: -341.726158 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -92.745 Dist. restrs. and SS energy: -205.152 (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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1230.905519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.905519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.772845 (E_RNA) where: Base-Base interactions energy: -708.966 where: short stacking energy: -302.428 Base-Backbone interact. energy: 1.563 local terms energy: -318.369701 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -70.929 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -99.307 Dist. restrs. and SS energy: -205.133 (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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1233.786228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.786228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.774742 (E_RNA) where: Base-Base interactions energy: -715.106 where: short stacking energy: -303.842 Base-Backbone interact. energy: 1.617 local terms energy: -315.285130 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -98.113 Dist. restrs. and SS energy: -205.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1161.141112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.141112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.169653 (E_RNA) where: Base-Base interactions energy: -671.630 where: short stacking energy: -289.441 Base-Backbone interact. energy: -0.742 local terms energy: -281.797310 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -81.558 Dist. restrs. and SS energy: -206.971 (S_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: 408 Temperature: 1.150000 Total energy: -1084.035980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.035980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.713826 (E_RNA) where: Base-Base interactions energy: -605.471 where: short stacking energy: -246.051 Base-Backbone interact. energy: 1.801 local terms energy: -277.043278 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -70.281 Dist. restrs. and SS energy: -203.322 (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: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1069.717037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.717037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.736331 (E_RNA) where: Base-Base interactions energy: -585.985 where: short stacking energy: -239.036 Base-Backbone interact. energy: -0.776 local terms energy: -275.975611 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -79.273 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1063.213250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.213250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.037886 (E_RNA) where: Base-Base interactions energy: -606.929 where: short stacking energy: -239.317 Base-Backbone interact. energy: -1.401 local terms energy: -249.707876 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: -205.175 (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: 408 Temperature: 1.300000 Total energy: -1042.543217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.543217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.996824 (E_RNA) where: Base-Base interactions energy: -584.574 where: short stacking energy: -228.121 Base-Backbone interact. energy: -0.559 local terms energy: -255.864030 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: -201.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -979.648525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.648525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.129645 (E_RNA) where: Base-Base interactions energy: -535.104 where: short stacking energy: -224.521 Base-Backbone interact. energy: -0.463 local terms energy: -252.561994 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: -191.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1316.873298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.873298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.887553 (E_RNA) where: Base-Base interactions energy: -782.431 where: short stacking energy: -321.715 Base-Backbone interact. energy: -1.155 local terms energy: -326.301791 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -96.105 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1296.939038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.939038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.757666 (E_RNA) where: Base-Base interactions energy: -750.158 where: short stacking energy: -299.939 Base-Backbone interact. energy: -3.485 local terms energy: -338.114209 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -73.816 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -97.335 Dist. restrs. and SS energy: -205.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1226.861742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.861742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.734633 (E_RNA) where: Base-Base interactions energy: -688.592 where: short stacking energy: -290.658 Base-Backbone interact. energy: -1.647 local terms energy: -331.495899 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -52.687 tors. eta vs tors. theta energy: -87.999 Dist. restrs. and SS energy: -205.127 (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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1223.385483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.385483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.585483 (E_RNA) where: Base-Base interactions energy: -723.169 where: short stacking energy: -280.749 Base-Backbone interact. energy: -0.004 local terms energy: -291.411952 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -87.624 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1149.965648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.965648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.165648 (E_RNA) where: Base-Base interactions energy: -660.946 where: short stacking energy: -281.953 Base-Backbone interact. energy: -0.864 local terms energy: -279.356002 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1087.166709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.166709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.014136 (E_RNA) where: Base-Base interactions energy: -597.583 where: short stacking energy: -240.920 Base-Backbone interact. energy: -1.804 local terms energy: -282.627540 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -70.421 Dist. restrs. and SS energy: -205.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1079.452974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.452974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.100524 (E_RNA) where: Base-Base interactions energy: -603.969 where: short stacking energy: -239.468 Base-Backbone interact. energy: -1.993 local terms energy: -270.138865 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1065.032140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.032140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.912491 (E_RNA) where: Base-Base interactions energy: -596.135 where: short stacking energy: -255.052 Base-Backbone interact. energy: 3.039 local terms energy: -266.816653 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: -205.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1047.677121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.677121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.877121 (E_RNA) where: Base-Base interactions energy: -578.399 where: short stacking energy: -221.762 Base-Backbone interact. energy: -0.890 local terms energy: -259.588788 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -970.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.690749 (E_RNA) where: Base-Base interactions energy: -541.727 where: short stacking energy: -204.383 Base-Backbone interact. energy: 0.085 local terms energy: -225.048675 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: -203.361 (S_DIST_RNA) chem. 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: -1311.296290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.296290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.496290 (E_RNA) where: Base-Base interactions energy: -775.582 where: short stacking energy: -299.831 Base-Backbone interact. energy: -0.838 local terms energy: -326.076259 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -90.735 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1287.046385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.046385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.070240 (E_RNA) where: Base-Base interactions energy: -751.023 where: short stacking energy: -318.484 Base-Backbone interact. energy: -2.360 local terms energy: -326.686927 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -101.071 Dist. restrs. and SS energy: -206.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1239.084370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.084370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.921472 (E_RNA) where: Base-Base interactions energy: -701.563 where: short stacking energy: -314.021 Base-Backbone interact. energy: -1.050 local terms energy: -331.308731 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -68.621 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -91.479 Dist. restrs. and SS energy: -205.163 (S_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: 410 Temperature: 1.050000 Total energy: -1188.535824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.535824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.364986 (E_RNA) where: Base-Base interactions energy: -693.674 where: short stacking energy: -288.081 Base-Backbone interact. energy: -0.944 local terms energy: -288.746462 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -92.484 Dist. restrs. and SS energy: -205.171 (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: 410 Temperature: 1.100000 Total energy: -1141.945143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.945143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.753311 (E_RNA) where: Base-Base interactions energy: -635.443 where: short stacking energy: -261.136 Base-Backbone interact. energy: -0.396 local terms energy: -300.914461 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -78.351 Dist. restrs. and SS energy: -205.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1094.776236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.776236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.447922 (E_RNA) where: Base-Base interactions energy: -613.824 where: short stacking energy: -241.940 Base-Backbone interact. energy: 0.561 local terms energy: -278.184986 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: -203.328 (S_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: 410 Temperature: 1.200000 Total energy: -1073.478746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.478746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.925894 (E_RNA) where: Base-Base interactions energy: -583.692 where: short stacking energy: -236.071 Base-Backbone interact. energy: 1.923 local terms energy: -290.157302 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -69.850 Dist. restrs. and SS energy: -201.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1077.625846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.625846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.361132 (E_RNA) where: Base-Base interactions energy: -608.556 where: short stacking energy: -244.596 Base-Backbone interact. energy: 0.898 local terms energy: -266.703611 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -73.056 Dist. restrs. and SS energy: -203.265 (S_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: 410 Temperature: 1.300000 Total energy: -1016.317626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.317626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.517626 (E_RNA) where: Base-Base interactions energy: -575.477 where: short stacking energy: -228.046 Base-Backbone interact. energy: -0.464 local terms energy: -231.576923 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -990.255252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.255252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.819838 (E_RNA) where: Base-Base interactions energy: -543.570 where: short stacking energy: -220.910 Base-Backbone interact. energy: 3.235 local terms energy: -248.485413 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: -201.435 (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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1326.267410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.267410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.467410 (E_RNA) where: Base-Base interactions energy: -792.174 where: short stacking energy: -315.510 Base-Backbone interact. energy: 1.232 local terms energy: -326.524676 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -93.473 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1294.463643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.463643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.281934 (E_RNA) where: Base-Base interactions energy: -758.385 where: short stacking energy: -312.981 Base-Backbone interact. energy: -0.496 local terms energy: -330.401117 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -101.366 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1257.270796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.270796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.104805 (E_RNA) where: Base-Base interactions energy: -738.147 where: short stacking energy: -302.801 Base-Backbone interact. energy: 0.153 local terms energy: -314.110662 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -94.988 Dist. restrs. and SS energy: -205.166 (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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1218.391268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.391268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.423430 (E_RNA) where: Base-Base interactions energy: -694.855 where: short stacking energy: -292.983 Base-Backbone interact. energy: -0.959 local terms energy: -315.609247 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -91.814 Dist. restrs. and SS energy: -206.968 (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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1153.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.692919 (E_RNA) where: Base-Base interactions energy: -658.425 where: short stacking energy: -269.477 Base-Backbone interact. energy: 1.170 local terms energy: -289.437499 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -68.770 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -74.175 Dist. restrs. and SS energy: -206.974 (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: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1113.679988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.679988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.333063 (E_RNA) where: Base-Base interactions energy: -655.984 where: short stacking energy: -263.198 Base-Backbone interact. energy: 0.088 local terms energy: -254.437262 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: -203.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1065.552857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.552857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.215670 (E_RNA) where: Base-Base interactions energy: -578.599 where: short stacking energy: -238.960 Base-Backbone interact. energy: -1.240 local terms energy: -282.376696 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -68.383 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: -203.337 (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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1059.707209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.707209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.764702 (E_RNA) where: Base-Base interactions energy: -580.477 where: short stacking energy: -228.362 Base-Backbone interact. energy: 1.986 local terms energy: -274.273503 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: -206.943 (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: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1056.742834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.742834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.761806 (E_RNA) where: Base-Base interactions energy: -602.888 where: short stacking energy: -237.834 Base-Backbone interact. energy: 2.302 local terms energy: -249.176142 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -985.086560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.086560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.422956 (E_RNA) where: Base-Base interactions energy: -560.390 where: short stacking energy: -218.738 Base-Backbone interact. energy: 0.576 local terms energy: -225.609094 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -64.769 Dist. restrs. and SS energy: -199.664 (S_DIST_RNA) chem. 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: -1312.885902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.885902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.914516 (E_RNA) where: Base-Base interactions energy: -779.206 where: short stacking energy: -309.978 Base-Backbone interact. energy: 0.177 local terms energy: -326.884761 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -94.062 Dist. restrs. and SS energy: -206.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1284.863123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.863123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.688668 (E_RNA) where: Base-Base interactions energy: -752.122 where: short stacking energy: -312.663 Base-Backbone interact. energy: -0.920 local terms energy: -326.646769 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -96.798 Dist. restrs. and SS energy: -205.174 (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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1258.497126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.497126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.518900 (E_RNA) where: Base-Base interactions energy: -726.601 where: short stacking energy: -286.664 Base-Backbone interact. energy: -1.578 local terms energy: -323.339063 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -89.442 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1236.045966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.045966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.245966 (E_RNA) where: Base-Base interactions energy: -710.383 where: short stacking energy: -313.917 Base-Backbone interact. energy: 0.188 local terms energy: -317.051504 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -98.521 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1138.789973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.789973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.447174 (E_RNA) where: Base-Base interactions energy: -636.069 where: short stacking energy: -252.533 Base-Backbone interact. energy: -2.564 local terms energy: -296.814040 where: bonds (distance) C4'-P energy: -58.528 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -76.210 Dist. restrs. and SS energy: -203.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1115.404428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.404428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.122346 (E_RNA) where: Base-Base interactions energy: -624.047 where: short stacking energy: -247.792 Base-Backbone interact. energy: 1.453 local terms energy: -289.527742 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: -203.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1079.304930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.304930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.957165 (E_RNA) where: Base-Base interactions energy: -592.879 where: short stacking energy: -239.495 Base-Backbone interact. energy: -0.991 local terms energy: -282.087535 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -77.511 Dist. restrs. and SS energy: -203.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1069.179984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.179984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.799107 (E_RNA) where: Base-Base interactions energy: -610.082 where: short stacking energy: -258.203 Base-Backbone interact. energy: -0.282 local terms energy: -255.435223 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -66.673 Dist. restrs. and SS energy: -203.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1059.929515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.929515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.033122 (E_RNA) where: Base-Base interactions energy: -613.041 where: short stacking energy: -250.452 Base-Backbone interact. energy: 1.219 local terms energy: -250.211363 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: -197.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -985.637879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.637879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.837879 (E_RNA) where: Base-Base interactions energy: -559.931 where: short stacking energy: -223.363 Base-Backbone interact. energy: 0.287 local terms energy: -217.194221 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1310.347205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.347205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.385646 (E_RNA) where: Base-Base interactions energy: -775.588 where: short stacking energy: -309.241 Base-Backbone interact. energy: 1.794 local terms energy: -329.591586 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -65.999 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -89.546 Dist. restrs. and SS energy: -206.962 (S_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: 413 Temperature: 0.950000 Total energy: -1279.257008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.257008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.276143 (E_RNA) where: Base-Base interactions energy: -744.079 where: short stacking energy: -315.321 Base-Backbone interact. energy: -0.938 local terms energy: -327.259121 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -95.428 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1229.613618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.613618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.617162 (E_RNA) where: Base-Base interactions energy: -705.694 where: short stacking energy: -297.186 Base-Backbone interact. energy: -1.485 local terms energy: -315.437548 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1230.581363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.581363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.030240 (E_RNA) where: Base-Base interactions energy: -713.871 where: short stacking energy: -282.280 Base-Backbone interact. energy: -2.476 local terms energy: -312.683112 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -68.686 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: -201.551 (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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1151.471378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.471378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.671378 (E_RNA) where: Base-Base interactions energy: -656.702 where: short stacking energy: -271.139 Base-Backbone interact. energy: -1.761 local terms energy: -284.207971 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -80.033 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1120.559408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.559408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.399277 (E_RNA) where: Base-Base interactions energy: -616.602 where: short stacking energy: -253.102 Base-Backbone interact. energy: 0.318 local terms energy: -299.115443 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1080.860505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.860505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.321105 (E_RNA) where: Base-Base interactions energy: -603.657 where: short stacking energy: -238.825 Base-Backbone interact. energy: -1.291 local terms energy: -274.373210 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: -201.539 (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: 413 Temperature: 1.250000 Total energy: -1043.082385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.547508 (E_RNA) where: Base-Base interactions energy: -578.019 where: short stacking energy: -248.829 Base-Backbone interact. energy: -0.946 local terms energy: -262.583095 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: -201.535 (S_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: 413 Temperature: 1.300000 Total energy: -1046.454804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.454804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.961274 (E_RNA) where: Base-Base interactions energy: -581.302 where: short stacking energy: -235.632 Base-Backbone interact. energy: -0.431 local terms energy: -263.228569 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: -201.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -985.418604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.418604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.054202 (E_RNA) where: Base-Base interactions energy: -536.994 where: short stacking energy: -214.455 Base-Backbone interact. energy: -0.338 local terms energy: -244.721727 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: -203.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1322.244324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.244324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.247034 (E_RNA) where: Base-Base interactions energy: -777.512 where: short stacking energy: -307.080 Base-Backbone interact. energy: -0.382 local terms energy: -337.353292 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -94.122 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1288.857560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.857560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.860751 (E_RNA) where: Base-Base interactions energy: -749.419 where: short stacking energy: -301.411 Base-Backbone interact. energy: -1.451 local terms energy: -330.990727 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -67.872 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -97.093 Dist. restrs. and SS energy: -206.997 (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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1265.511433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.511433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.963712 (E_RNA) where: Base-Base interactions energy: -738.268 where: short stacking energy: -300.529 Base-Backbone interact. energy: -1.238 local terms energy: -324.457639 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -92.985 Dist. restrs. and SS energy: -201.548 (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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1191.736108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.736108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.161202 (E_RNA) where: Base-Base interactions energy: -702.641 where: short stacking energy: -297.581 Base-Backbone interact. energy: -1.902 local terms energy: -285.617740 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -85.563 Dist. restrs. and SS energy: -201.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1153.534028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.534028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.350171 (E_RNA) where: Base-Base interactions energy: -676.539 where: short stacking energy: -286.082 Base-Backbone interact. energy: -0.657 local terms energy: -271.153825 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1112.944537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.944537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.767613 (E_RNA) where: Base-Base interactions energy: -631.979 where: short stacking energy: -254.914 Base-Backbone interact. energy: -0.938 local terms energy: -274.850620 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -69.066 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1102.119649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.119649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.801570 (E_RNA) where: Base-Base interactions energy: -611.387 where: short stacking energy: -228.253 Base-Backbone interact. energy: -0.657 local terms energy: -286.758130 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1059.329880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.329880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.033549 (E_RNA) where: Base-Base interactions energy: -598.387 where: short stacking energy: -246.726 Base-Backbone interact. energy: -0.474 local terms energy: -257.171838 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: -203.296 (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: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1052.259895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.259895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.805518 (E_RNA) where: Base-Base interactions energy: -581.496 where: short stacking energy: -243.510 Base-Backbone interact. energy: -0.330 local terms energy: -268.979535 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -201.454 (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: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -996.374667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.374667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.906988 (E_RNA) where: Base-Base interactions energy: -566.976 where: short stacking energy: -218.262 Base-Backbone interact. energy: 0.642 local terms energy: -228.573470 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -53.912 Dist. restrs. and SS energy: -201.468 (S_DIST_RNA) chem. 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: -1305.478295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.478295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.678295 (E_RNA) where: Base-Base interactions energy: -759.591 where: short stacking energy: -320.727 Base-Backbone interact. energy: 1.086 local terms energy: -338.173251 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -92.159 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1289.964323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.964323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.164323 (E_RNA) where: Base-Base interactions energy: -755.436 where: short stacking energy: -325.724 Base-Backbone interact. energy: -0.914 local terms energy: -324.814417 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -94.853 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1239.217492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.217492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.766639 (E_RNA) where: Base-Base interactions energy: -719.839 where: short stacking energy: -293.162 Base-Backbone interact. energy: -0.927 local terms energy: -317.001578 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -72.080 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -89.213 Dist. restrs. and SS energy: -201.451 (S_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: 415 Temperature: 1.050000 Total energy: -1184.418199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.418199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.740888 (E_RNA) where: Base-Base interactions energy: -673.732 where: short stacking energy: -290.710 Base-Backbone interact. energy: -0.219 local terms energy: -310.789587 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -87.798 Dist. restrs. and SS energy: -199.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1167.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.110057 (E_RNA) where: Base-Base interactions energy: -665.866 where: short stacking energy: -279.932 Base-Backbone interact. energy: 3.074 local terms energy: -301.317696 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: -203.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1123.257976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.257976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.953607 (E_RNA) where: Base-Base interactions energy: -610.473 where: short stacking energy: -248.713 Base-Backbone interact. energy: -0.505 local terms energy: -308.975291 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -83.489 Dist. restrs. and SS energy: -203.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1079.650954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.650954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.502735 (E_RNA) where: Base-Base interactions energy: -607.608 where: short stacking energy: -245.076 Base-Backbone interact. energy: -1.226 local terms energy: -265.668364 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -67.033 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1066.685007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.685007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.388419 (E_RNA) where: Base-Base interactions energy: -591.745 where: short stacking energy: -241.560 Base-Backbone interact. energy: -0.342 local terms energy: -271.301231 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -76.169 Dist. restrs. and SS energy: -203.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1025.669503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.669503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.331578 (E_RNA) where: Base-Base interactions energy: -585.793 where: short stacking energy: -229.050 Base-Backbone interact. energy: -0.827 local terms energy: -235.711184 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: -203.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1005.522464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.522464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.430163 (E_RNA) where: Base-Base interactions energy: -555.878 where: short stacking energy: -222.429 Base-Backbone interact. energy: -2.553 local terms energy: -241.999408 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: -205.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1319.593027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.593027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.426512 (E_RNA) where: Base-Base interactions energy: -792.497 where: short stacking energy: -321.224 Base-Backbone interact. energy: 4.114 local terms energy: -326.043354 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -92.023 Dist. restrs. and SS energy: -205.167 (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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1294.496933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.496933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.319017 (E_RNA) where: Base-Base interactions energy: -767.819 where: short stacking energy: -314.989 Base-Backbone interact. energy: -1.510 local terms energy: -319.990285 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -71.167 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -93.820 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1246.952021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.952021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.152021 (E_RNA) where: Base-Base interactions energy: -713.443 where: short stacking energy: -285.823 Base-Backbone interact. energy: -1.132 local terms energy: -323.577131 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -87.945 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1165.372777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.372777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.254896 (E_RNA) where: Base-Base interactions energy: -669.276 where: short stacking energy: -276.264 Base-Backbone interact. energy: -2.760 local terms energy: -288.218974 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -76.131 Dist. restrs. and SS energy: -205.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1140.583481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.583481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.645975 (E_RNA) where: Base-Base interactions energy: -644.700 where: short stacking energy: -266.163 Base-Backbone interact. energy: -0.358 local terms energy: -288.587841 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: -206.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1161.747607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.747607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.757026 (E_RNA) where: Base-Base interactions energy: -662.527 where: short stacking energy: -262.840 Base-Backbone interact. energy: 1.535 local terms energy: -293.765113 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1089.689006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.689006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.725516 (E_RNA) where: Base-Base interactions energy: -615.150 where: short stacking energy: -270.038 Base-Backbone interact. energy: -0.830 local terms energy: -266.745437 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: -206.963 (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: 416 Temperature: 1.250000 Total energy: -1060.980558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.980558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.787569 (E_RNA) where: Base-Base interactions energy: -607.769 where: short stacking energy: -249.569 Base-Backbone interact. energy: 1.162 local terms energy: -249.180839 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -75.432 Dist. restrs. and SS energy: -205.193 (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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -998.642029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.642029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.318970 (E_RNA) where: Base-Base interactions energy: -565.493 where: short stacking energy: -206.369 Base-Backbone interact. energy: -1.139 local terms energy: -228.687063 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: -203.323 (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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1031.019995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.019995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.679542 (E_RNA) where: Base-Base interactions energy: -574.644 where: short stacking energy: -231.923 Base-Backbone interact. energy: -0.891 local terms energy: -252.144519 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: -203.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1316.240200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.240200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.440200 (E_RNA) where: Base-Base interactions energy: -765.312 where: short stacking energy: -320.600 Base-Backbone interact. energy: -1.710 local terms energy: -340.418595 where: bonds (distance) C4'-P energy: -60.345 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -91.504 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1280.882251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.882251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.082251 (E_RNA) where: Base-Base interactions energy: -732.813 where: short stacking energy: -308.991 Base-Backbone interact. energy: -3.387 local terms energy: -335.882326 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -72.626 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -95.708 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1260.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.831379 (E_RNA) where: Base-Base interactions energy: -742.622 where: short stacking energy: -297.740 Base-Backbone interact. energy: -1.559 local terms energy: -307.649789 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -89.591 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1194.112685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.112685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.144725 (E_RNA) where: Base-Base interactions energy: -673.456 where: short stacking energy: -292.378 Base-Backbone interact. energy: -0.622 local terms energy: -313.067152 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -84.333 Dist. restrs. and SS energy: -206.968 (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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1118.208463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.208463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.408463 (E_RNA) where: Base-Base interactions energy: -619.562 where: short stacking energy: -258.026 Base-Backbone interact. energy: 0.751 local terms energy: -290.597552 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1123.585716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.585716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.589189 (E_RNA) where: Base-Base interactions energy: -626.720 where: short stacking energy: -236.282 Base-Backbone interact. energy: -0.240 local terms energy: -289.629031 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -78.980 Dist. restrs. and SS energy: -206.997 (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: 417 Temperature: 1.200000 Total energy: -1118.517471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.517471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.357626 (E_RNA) where: Base-Base interactions energy: -636.548 where: short stacking energy: -255.205 Base-Backbone interact. energy: 0.145 local terms energy: -276.954542 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1067.766790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.766790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.784562 (E_RNA) where: Base-Base interactions energy: -599.004 where: short stacking energy: -250.744 Base-Backbone interact. energy: -1.251 local terms energy: -260.529484 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -66.098 Dist. restrs. and SS energy: -206.982 (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: 417 Temperature: 1.300000 Total energy: -993.646860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.646860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.267389 (E_RNA) where: Base-Base interactions energy: -563.098 where: short stacking energy: -211.774 Base-Backbone interact. energy: 0.954 local terms energy: -228.123519 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: -203.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1021.217933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.217933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.060308 (E_RNA) where: Base-Base interactions energy: -559.794 where: short stacking energy: -218.744 Base-Backbone interact. energy: -0.112 local terms energy: -267.154032 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: -194.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1312.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.653810 (E_RNA) where: Base-Base interactions energy: -757.632 where: short stacking energy: -315.522 Base-Backbone interact. energy: 0.599 local terms energy: -346.621499 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -96.865 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1280.035019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.035019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.040534 (E_RNA) where: Base-Base interactions energy: -742.686 where: short stacking energy: -300.435 Base-Backbone interact. energy: -0.609 local terms energy: -329.746011 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -73.339 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -93.477 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1263.948221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.948221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.798485 (E_RNA) where: Base-Base interactions energy: -744.912 where: short stacking energy: -311.860 Base-Backbone interact. energy: -1.351 local terms energy: -312.534711 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -93.750 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1174.425603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.425603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.436377 (E_RNA) where: Base-Base interactions energy: -679.112 where: short stacking energy: -284.370 Base-Backbone interact. energy: -1.026 local terms energy: -287.298200 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1138.074288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.074288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.904537 (E_RNA) where: Base-Base interactions energy: -650.470 where: short stacking energy: -270.973 Base-Backbone interact. energy: 0.547 local terms energy: -282.981767 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -64.141 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -87.019 Dist. restrs. and SS energy: -205.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1093.894570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.894570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.717879 (E_RNA) where: Base-Base interactions energy: -607.932 where: short stacking energy: -235.696 Base-Backbone interact. energy: -1.144 local terms energy: -279.641304 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1077.245281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.245281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.918619 (E_RNA) where: Base-Base interactions energy: -604.161 where: short stacking energy: -240.564 Base-Backbone interact. energy: -1.066 local terms energy: -268.691946 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: -203.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1109.974404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.974404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.174404 (E_RNA) where: Base-Base interactions energy: -624.293 where: short stacking energy: -252.500 Base-Backbone interact. energy: -0.533 local terms energy: -276.348777 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1033.633763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.633763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.388826 (E_RNA) where: Base-Base interactions energy: -579.439 where: short stacking energy: -235.150 Base-Backbone interact. energy: 0.034 local terms energy: -250.984367 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: -203.245 (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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1008.528530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.528530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.389259 (E_RNA) where: Base-Base interactions energy: -558.094 where: short stacking energy: -213.003 Base-Backbone interact. energy: 1.116 local terms energy: -246.411259 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1308.389646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.389646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.315111 (E_RNA) where: Base-Base interactions energy: -783.733 where: short stacking energy: -314.765 Base-Backbone interact. energy: 6.169 local terms energy: -325.751402 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: -205.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1294.992492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.992492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.192492 (E_RNA) where: Base-Base interactions energy: -769.523 where: short stacking energy: -318.802 Base-Backbone interact. energy: -1.976 local terms energy: -314.693713 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -69.133 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -94.538 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1247.349612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.349612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.549612 (E_RNA) where: Base-Base interactions energy: -735.356 where: short stacking energy: -290.331 Base-Backbone interact. energy: 1.066 local terms energy: -304.259634 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -86.568 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1171.492091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.492091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.497614 (E_RNA) where: Base-Base interactions energy: -665.486 where: short stacking energy: -269.120 Base-Backbone interact. energy: -0.497 local terms energy: -298.513887 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1166.943891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.943891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.808579 (E_RNA) where: Base-Base interactions energy: -666.270 where: short stacking energy: -280.842 Base-Backbone interact. energy: -2.184 local terms energy: -293.355012 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -64.303 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -87.025 Dist. restrs. and SS energy: -205.135 (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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1132.298875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.298875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.629682 (E_RNA) where: Base-Base interactions energy: -640.614 where: short stacking energy: -259.533 Base-Backbone interact. energy: -0.250 local terms energy: -291.765693 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: -199.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1056.292302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.292302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.991410 (E_RNA) where: Base-Base interactions energy: -588.512 where: short stacking energy: -233.536 Base-Backbone interact. energy: -0.577 local terms energy: -263.902393 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: -203.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1094.017503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.017503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.830156 (E_RNA) where: Base-Base interactions energy: -613.705 where: short stacking energy: -251.566 Base-Backbone interact. energy: -1.549 local terms energy: -273.576134 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: -205.187 (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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1048.964222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.964222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.778606 (E_RNA) where: Base-Base interactions energy: -592.019 where: short stacking energy: -239.074 Base-Backbone interact. energy: 1.132 local terms energy: -252.891398 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -992.353600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.353600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.367875 (E_RNA) where: Base-Base interactions energy: -543.776 where: short stacking energy: -209.793 Base-Backbone interact. energy: 2.784 local terms energy: -244.376441 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: -206.986 (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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1304.975092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.975092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.988394 (E_RNA) where: Base-Base interactions energy: -772.490 where: short stacking energy: -297.180 Base-Backbone interact. energy: 0.108 local terms energy: -325.606412 where: bonds (distance) C4'-P energy: -65.568 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1283.880248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.880248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.481963 (E_RNA) where: Base-Base interactions energy: -769.054 where: short stacking energy: -300.046 Base-Backbone interact. energy: 4.908 local terms energy: -318.336067 where: bonds (distance) C4'-P energy: -63.198 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -89.186 Dist. restrs. and SS energy: -201.398 (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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1250.709838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.709838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.328891 (E_RNA) where: Base-Base interactions energy: -732.370 where: short stacking energy: -288.865 Base-Backbone interact. energy: -1.169 local terms energy: -313.790137 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -89.592 Dist. restrs. and SS energy: -203.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1192.412802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.412802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.420099 (E_RNA) where: Base-Base interactions energy: -666.325 where: short stacking energy: -289.544 Base-Backbone interact. energy: 0.289 local terms energy: -319.384731 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -65.221 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -85.192 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1138.470014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.470014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.313206 (E_RNA) where: Base-Base interactions energy: -623.335 where: short stacking energy: -245.959 Base-Backbone interact. energy: -0.258 local terms energy: -309.719970 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -81.492 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1119.017898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.017898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.217898 (E_RNA) where: Base-Base interactions energy: -627.262 where: short stacking energy: -248.006 Base-Backbone interact. energy: -2.113 local terms energy: -280.842838 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -77.673 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1062.643089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.643089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.906582 (E_RNA) where: Base-Base interactions energy: -592.050 where: short stacking energy: -242.809 Base-Backbone interact. energy: 1.889 local terms energy: -272.746098 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -65.789 Dist. restrs. and SS energy: -199.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1084.103548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.103548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.784977 (E_RNA) where: Base-Base interactions energy: -614.200 where: short stacking energy: -248.740 Base-Backbone interact. energy: -1.411 local terms energy: -265.174010 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: -203.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1054.783614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.783614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.811713 (E_RNA) where: Base-Base interactions energy: -585.528 where: short stacking energy: -244.568 Base-Backbone interact. energy: 0.036 local terms energy: -262.319484 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: -206.972 (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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -995.337948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.337948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.195260 (E_RNA) where: Base-Base interactions energy: -554.939 where: short stacking energy: -212.109 Base-Backbone interact. energy: -2.224 local terms energy: -233.031754 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: -205.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1308.769124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.769124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.969124 (E_RNA) where: Base-Base interactions energy: -744.198 where: short stacking energy: -308.774 Base-Backbone interact. energy: -2.793 local terms energy: -352.977728 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -74.968 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -100.954 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1269.163094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.163094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.363094 (E_RNA) where: Base-Base interactions energy: -739.954 where: short stacking energy: -286.671 Base-Backbone interact. energy: -2.959 local terms energy: -317.450553 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1249.901696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.901696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.101696 (E_RNA) where: Base-Base interactions energy: -727.007 where: short stacking energy: -298.761 Base-Backbone interact. energy: 0.206 local terms energy: -314.300084 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -97.488 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1142.081041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.081041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.778352 (E_RNA) where: Base-Base interactions energy: -633.362 where: short stacking energy: -277.414 Base-Backbone interact. energy: -0.250 local terms energy: -305.166017 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -81.877 Dist. restrs. and SS energy: -203.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1142.426039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.426039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.626039 (E_RNA) where: Base-Base interactions energy: -645.776 where: short stacking energy: -270.130 Base-Backbone interact. energy: 0.189 local terms energy: -288.038852 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -87.044 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1131.792124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.792124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.992124 (E_RNA) where: Base-Base interactions energy: -631.525 where: short stacking energy: -251.742 Base-Backbone interact. energy: -1.556 local terms energy: -289.910922 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1083.707950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.707950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.780476 (E_RNA) where: Base-Base interactions energy: -599.816 where: short stacking energy: -228.745 Base-Backbone interact. energy: -0.772 local terms energy: -276.192622 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: -206.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1072.818950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.818950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.745961 (E_RNA) where: Base-Base interactions energy: -606.327 where: short stacking energy: -255.121 Base-Backbone interact. energy: -1.783 local terms energy: -259.636778 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: -205.073 (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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1062.784854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.784854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.843816 (E_RNA) where: Base-Base interactions energy: -589.368 where: short stacking energy: -232.661 Base-Backbone interact. energy: -1.059 local terms energy: -265.417415 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -67.098 Dist. restrs. and SS energy: -206.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1011.049693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.049693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.363210 (E_RNA) where: Base-Base interactions energy: -578.029 where: short stacking energy: -230.464 Base-Backbone interact. energy: -2.622 local terms energy: -230.712478 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: -199.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1301.950901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.950901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.958040 (E_RNA) where: Base-Base interactions energy: -756.370 where: short stacking energy: -327.345 Base-Backbone interact. energy: -2.252 local terms energy: -336.335807 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1288.857183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.857183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.509514 (E_RNA) where: Base-Base interactions energy: -765.666 where: short stacking energy: -289.599 Base-Backbone interact. energy: -1.138 local terms energy: -318.705036 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: -203.348 (S_DIST_RNA) chem. 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: -1258.817285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.817285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.017285 (E_RNA) where: Base-Base interactions energy: -727.320 where: short stacking energy: -293.216 Base-Backbone interact. energy: 0.808 local terms energy: -323.505123 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -50.281 tors. eta vs tors. theta energy: -93.834 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1169.784543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.784543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.841790 (E_RNA) where: Base-Base interactions energy: -658.622 where: short stacking energy: -282.861 Base-Backbone interact. energy: -1.043 local terms energy: -303.176993 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -85.830 Dist. restrs. and SS energy: -206.943 (S_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: 422 Temperature: 1.100000 Total energy: -1156.940386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.821339 (E_RNA) where: Base-Base interactions energy: -665.637 where: short stacking energy: -276.320 Base-Backbone interact. energy: -0.634 local terms energy: -285.549733 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: -205.119 (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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1134.188564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.188564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.388564 (E_RNA) where: Base-Base interactions energy: -637.691 where: short stacking energy: -262.638 Base-Backbone interact. energy: -1.329 local terms energy: -286.368668 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1074.723501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.723501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.590638 (E_RNA) where: Base-Base interactions energy: -594.640 where: short stacking energy: -245.778 Base-Backbone interact. energy: -1.131 local terms energy: -273.819303 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: -205.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1080.597500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.597500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.251090 (E_RNA) where: Base-Base interactions energy: -619.112 where: short stacking energy: -251.637 Base-Backbone interact. energy: 2.121 local terms energy: -260.260376 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -70.888 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: -203.346 (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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1041.076268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.076268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.088375 (E_RNA) where: Base-Base interactions energy: -595.661 where: short stacking energy: -231.512 Base-Backbone interact. energy: -0.940 local terms energy: -237.487328 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: -206.988 (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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1047.197739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.197739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.718106 (E_RNA) where: Base-Base interactions energy: -588.056 where: short stacking energy: -245.542 Base-Backbone interact. energy: 0.097 local terms energy: -257.759026 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: -201.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1304.945652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.945652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.420448 (E_RNA) where: Base-Base interactions energy: -768.488 where: short stacking energy: -315.971 Base-Backbone interact. energy: -0.764 local terms energy: -334.168549 where: bonds (distance) C4'-P energy: -62.312 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -89.969 Dist. restrs. and SS energy: -201.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1287.394956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.394956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.264821 (E_RNA) where: Base-Base interactions energy: -739.806 where: short stacking energy: -299.380 Base-Backbone interact. energy: -0.721 local terms energy: -341.737850 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -64.354 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -99.560 Dist. restrs. and SS energy: -205.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1239.707879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.707879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.775994 (E_RNA) where: Base-Base interactions energy: -734.337 where: short stacking energy: -300.375 Base-Backbone interact. energy: -0.015 local terms energy: -298.424308 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -89.240 Dist. restrs. and SS energy: -206.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1162.843737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.843737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.655813 (E_RNA) where: Base-Base interactions energy: -649.269 where: short stacking energy: -268.869 Base-Backbone interact. energy: 0.044 local terms energy: -308.430775 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -82.098 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1156.046875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.046875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.130674 (E_RNA) where: Base-Base interactions energy: -670.178 where: short stacking energy: -274.439 Base-Backbone interact. energy: -1.006 local terms energy: -277.947504 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -80.514 Dist. restrs. and SS energy: -206.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1101.894598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.894598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.565826 (E_RNA) where: Base-Base interactions energy: -615.953 where: short stacking energy: -250.472 Base-Backbone interact. energy: -0.286 local terms energy: -282.326512 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: -203.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1118.245891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.245891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.263975 (E_RNA) where: Base-Base interactions energy: -624.997 where: short stacking energy: -258.896 Base-Backbone interact. energy: -0.228 local terms energy: -286.039717 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: -206.982 (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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1042.971313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.971313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.802925 (E_RNA) where: Base-Base interactions energy: -613.432 where: short stacking energy: -243.236 Base-Backbone interact. energy: 1.120 local terms energy: -225.490797 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -74.967 Dist. restrs. and SS energy: -205.168 (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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1033.243223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.243223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.298381 (E_RNA) where: Base-Base interactions energy: -594.987 where: short stacking energy: -223.761 Base-Backbone interact. energy: -1.870 local terms energy: -229.441385 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: -206.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1005.568829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.568829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.578352 (E_RNA) where: Base-Base interactions energy: -558.306 where: short stacking energy: -214.428 Base-Backbone interact. energy: -2.365 local terms energy: -237.907436 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1314.945889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.962517 (E_RNA) where: Base-Base interactions energy: -783.162 where: short stacking energy: -304.923 Base-Backbone interact. energy: -1.537 local terms energy: -323.263659 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -90.547 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1287.946517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.946517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.782999 (E_RNA) where: Base-Base interactions energy: -746.266 where: short stacking energy: -304.170 Base-Backbone interact. energy: -0.839 local terms energy: -335.677981 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -54.289 tors. eta vs tors. theta energy: -93.440 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1264.951081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.951081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.151081 (E_RNA) where: Base-Base interactions energy: -745.254 where: short stacking energy: -303.116 Base-Backbone interact. energy: -0.644 local terms energy: -310.253520 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -89.580 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1143.425331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.425331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.286218 (E_RNA) where: Base-Base interactions energy: -659.583 where: short stacking energy: -276.059 Base-Backbone interact. energy: 1.249 local terms energy: -279.952126 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -73.288 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1161.922176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.922176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.956524 (E_RNA) where: Base-Base interactions energy: -667.287 where: short stacking energy: -278.927 Base-Backbone interact. energy: -2.510 local terms energy: -285.159865 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: -206.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1110.808638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.808638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.668692 (E_RNA) where: Base-Base interactions energy: -625.937 where: short stacking energy: -251.000 Base-Backbone interact. energy: 0.199 local terms energy: -279.930608 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -78.853 Dist. restrs. and SS energy: -205.140 (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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1074.401856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.300135 (E_RNA) where: Base-Base interactions energy: -608.599 where: short stacking energy: -246.539 Base-Backbone interact. energy: -1.100 local terms energy: -259.601750 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: -205.102 (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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1090.413063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.413063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.467729 (E_RNA) where: Base-Base interactions energy: -617.595 where: short stacking energy: -255.339 Base-Backbone interact. energy: 2.742 local terms energy: -268.614795 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -75.421 Dist. restrs. and SS energy: -206.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1068.598727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.598727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.279154 (E_RNA) where: Base-Base interactions energy: -604.284 where: short stacking energy: -249.914 Base-Backbone interact. energy: -1.904 local terms energy: -259.091136 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: -203.320 (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: 424 Temperature: 1.350000 Total energy: -981.988841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.988841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.385179 (E_RNA) where: Base-Base interactions energy: -549.086 where: short stacking energy: -208.421 Base-Backbone interact. energy: -1.679 local terms energy: -231.620084 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: -199.604 (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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1306.190490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.190490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.870174 (E_RNA) where: Base-Base interactions energy: -762.490 where: short stacking energy: -309.286 Base-Backbone interact. energy: -0.503 local terms energy: -339.877052 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -75.537 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -93.171 Dist. restrs. and SS energy: -203.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1282.307696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.307696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.507696 (E_RNA) where: Base-Base interactions energy: -750.924 where: short stacking energy: -310.893 Base-Backbone interact. energy: -1.033 local terms energy: -321.550751 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -71.514 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -97.583 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1262.688480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.688480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.888480 (E_RNA) where: Base-Base interactions energy: -732.791 where: short stacking energy: -301.667 Base-Backbone interact. energy: -1.883 local terms energy: -319.214029 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -97.427 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1171.724675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.724675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.562673 (E_RNA) where: Base-Base interactions energy: -663.305 where: short stacking energy: -273.944 Base-Backbone interact. energy: -2.170 local terms energy: -301.087650 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -45.619 tors. eta vs tors. theta energy: -78.538 Dist. restrs. and SS energy: -205.162 (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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1151.493919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.493919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.514483 (E_RNA) where: Base-Base interactions energy: -652.042 where: short stacking energy: -278.638 Base-Backbone interact. energy: -0.890 local terms energy: -291.582467 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -82.982 Dist. restrs. and SS energy: -206.979 (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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1121.217651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.217651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.222436 (E_RNA) where: Base-Base interactions energy: -639.490 where: short stacking energy: -266.973 Base-Backbone interact. energy: -0.635 local terms energy: -274.097567 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: -206.995 (S_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: 425 Temperature: 1.200000 Total energy: -1075.380274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.380274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.028108 (E_RNA) where: Base-Base interactions energy: -588.685 where: short stacking energy: -243.639 Base-Backbone interact. energy: -1.063 local terms energy: -282.280792 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -70.476 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1088.872350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.872350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.141429 (E_RNA) where: Base-Base interactions energy: -625.645 where: short stacking energy: -260.555 Base-Backbone interact. energy: 0.026 local terms energy: -263.522391 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: -199.731 (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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1044.696473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.696473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.383905 (E_RNA) where: Base-Base interactions energy: -583.198 where: short stacking energy: -233.662 Base-Backbone interact. energy: 1.647 local terms energy: -259.832914 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: -203.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -985.471573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.471573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.357823 (E_RNA) where: Base-Base interactions energy: -549.148 where: short stacking energy: -219.169 Base-Backbone interact. energy: -0.744 local terms energy: -232.465993 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: -203.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1315.339827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.339827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.184988 (E_RNA) where: Base-Base interactions energy: -788.522 where: short stacking energy: -303.484 Base-Backbone interact. energy: -2.611 local terms energy: -319.051944 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -93.207 Dist. restrs. and SS energy: -205.155 (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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1295.839069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.664941 (E_RNA) where: Base-Base interactions energy: -775.765 where: short stacking energy: -319.657 Base-Backbone interact. energy: -1.434 local terms energy: -313.466617 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -96.774 Dist. restrs. and SS energy: -205.174 (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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1267.102395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.102395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.302395 (E_RNA) where: Base-Base interactions energy: -745.252 where: short stacking energy: -296.170 Base-Backbone interact. energy: 1.181 local terms energy: -314.231335 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -70.948 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -87.896 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1154.693881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.693881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.558597 (E_RNA) where: Base-Base interactions energy: -651.666 where: short stacking energy: -274.077 Base-Backbone interact. energy: -0.754 local terms energy: -297.138768 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -82.808 Dist. restrs. and SS energy: -205.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1129.243943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.243943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.278531 (E_RNA) where: Base-Base interactions energy: -634.258 where: short stacking energy: -255.739 Base-Backbone interact. energy: -1.069 local terms energy: -286.951875 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1125.866579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.866579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.537906 (E_RNA) where: Base-Base interactions energy: -630.143 where: short stacking energy: -255.864 Base-Backbone interact. energy: -1.758 local terms energy: -290.637340 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -68.933 Dist. restrs. and SS energy: -203.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1108.681800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.681800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.881800 (E_RNA) where: Base-Base interactions energy: -625.735 where: short stacking energy: -253.936 Base-Backbone interact. energy: -0.636 local terms energy: -273.510740 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1083.657421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.657421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.659408 (E_RNA) where: Base-Base interactions energy: -607.495 where: short stacking energy: -239.449 Base-Backbone interact. energy: -4.016 local terms energy: -265.148479 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: -206.998 (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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1043.433910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.433910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.080478 (E_RNA) where: Base-Base interactions energy: -588.300 where: short stacking energy: -235.225 Base-Backbone interact. energy: -1.821 local terms energy: -249.959455 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: -203.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -969.358980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.358980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.643397 (E_RNA) where: Base-Base interactions energy: -539.791 where: short stacking energy: -234.125 Base-Backbone interact. energy: 10.418 local terms energy: -242.269963 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: -197.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1320.000890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.000890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.281306 (E_RNA) where: Base-Base interactions energy: -774.559 where: short stacking energy: -311.803 Base-Backbone interact. energy: -4.865 local terms energy: -340.857103 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -102.538 Dist. restrs. and SS energy: -199.720 (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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1292.095560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.095560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.101570 (E_RNA) where: Base-Base interactions energy: -760.249 where: short stacking energy: -307.412 Base-Backbone interact. energy: -0.923 local terms energy: -323.928908 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -88.434 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1257.778839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.778839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.820574 (E_RNA) where: Base-Base interactions energy: -723.931 where: short stacking energy: -304.086 Base-Backbone interact. energy: -1.352 local terms energy: -325.537706 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -71.396 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -93.970 Dist. restrs. and SS energy: -206.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1169.908269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.908269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.572606 (E_RNA) where: Base-Base interactions energy: -671.233 where: short stacking energy: -282.895 Base-Backbone interact. energy: -1.222 local terms energy: -294.117596 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -79.687 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1132.004598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.004598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.681736 (E_RNA) where: Base-Base interactions energy: -643.008 where: short stacking energy: -253.688 Base-Backbone interact. energy: -0.507 local terms energy: -285.167673 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -72.592 Dist. restrs. and SS energy: -203.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1120.012849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.012849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.820052 (E_RNA) where: Base-Base interactions energy: -627.422 where: short stacking energy: -270.557 Base-Backbone interact. energy: -0.841 local terms energy: -286.556677 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: -205.193 (S_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: 427 Temperature: 1.200000 Total energy: -1101.160479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.160479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.190016 (E_RNA) where: Base-Base interactions energy: -624.665 where: short stacking energy: -258.677 Base-Backbone interact. energy: 2.668 local terms energy: -272.192959 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: -206.970 (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: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1068.490046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.490046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.300926 (E_RNA) where: Base-Base interactions energy: -598.695 where: short stacking energy: -240.001 Base-Backbone interact. energy: -0.505 local terms energy: -264.101331 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: -205.189 (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: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1073.748056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.748056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.287075 (E_RNA) where: Base-Base interactions energy: -620.563 where: short stacking energy: -252.740 Base-Backbone interact. energy: -0.738 local terms energy: -250.986197 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: -201.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -980.531287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.531287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.177461 (E_RNA) where: Base-Base interactions energy: -553.845 where: short stacking energy: -222.557 Base-Backbone interact. energy: 0.095 local terms energy: -223.427625 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: -203.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1300.975327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.975327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.996874 (E_RNA) where: Base-Base interactions energy: -766.189 where: short stacking energy: -315.290 Base-Backbone interact. energy: -1.314 local terms energy: -326.493405 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -65.907 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -92.660 Dist. restrs. and SS energy: -206.978 (S_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: 428 Temperature: 0.950000 Total energy: -1261.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.033766 (E_RNA) where: Base-Base interactions energy: -749.436 where: short stacking energy: -304.551 Base-Backbone interact. energy: -0.662 local terms energy: -305.935783 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -86.067 Dist. restrs. and SS energy: -205.166 (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: 428 Temperature: 1.000000 Total energy: -1265.486358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.486358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.133480 (E_RNA) where: Base-Base interactions energy: -730.692 where: short stacking energy: -292.945 Base-Backbone interact. energy: 2.815 local terms energy: -334.255638 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -95.953 Dist. restrs. and SS energy: -203.353 (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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1170.381453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.381453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.244345 (E_RNA) where: Base-Base interactions energy: -658.439 where: short stacking energy: -269.467 Base-Backbone interact. energy: -2.200 local terms energy: -304.604496 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -205.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1124.776574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.776574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.665534 (E_RNA) where: Base-Base interactions energy: -628.507 where: short stacking energy: -260.273 Base-Backbone interact. energy: 2.116 local terms energy: -293.275035 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: -205.111 (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: 428 Temperature: 1.150000 Total energy: -1145.419011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.419011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.131496 (E_RNA) where: Base-Base interactions energy: -652.707 where: short stacking energy: -263.088 Base-Backbone interact. energy: -3.165 local terms energy: -286.259042 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: -203.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1122.703370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.703370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.562210 (E_RNA) where: Base-Base interactions energy: -654.535 where: short stacking energy: -267.393 Base-Backbone interact. energy: -0.522 local terms energy: -262.505431 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: -205.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1060.448985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.448985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.074127 (E_RNA) where: Base-Base interactions energy: -608.413 where: short stacking energy: -246.309 Base-Backbone interact. energy: 2.367 local terms energy: -251.027869 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: -203.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1065.883347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.883347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.399119 (E_RNA) where: Base-Base interactions energy: -609.867 where: short stacking energy: -242.981 Base-Backbone interact. energy: 0.484 local terms energy: -255.016793 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: -201.484 (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: 428 Temperature: 1.350000 Total energy: -977.233922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.233922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.873219 (E_RNA) where: Base-Base interactions energy: -530.597 where: short stacking energy: -215.209 Base-Backbone interact. energy: -0.830 local terms energy: -244.445572 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: -201.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1324.120932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.120932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.320932 (E_RNA) where: Base-Base interactions energy: -776.603 where: short stacking energy: -321.033 Base-Backbone interact. energy: -1.600 local terms energy: -337.118245 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -74.497 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -96.259 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1289.472455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.472455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.477035 (E_RNA) where: Base-Base interactions energy: -754.027 where: short stacking energy: -318.817 Base-Backbone interact. energy: -0.485 local terms energy: -327.965361 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -70.731 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -100.458 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1245.025285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.025285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.879859 (E_RNA) where: Base-Base interactions energy: -740.324 where: short stacking energy: -316.585 Base-Backbone interact. energy: 1.462 local terms energy: -301.017471 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -86.723 Dist. restrs. and SS energy: -205.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1194.863773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.863773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.948977 (E_RNA) where: Base-Base interactions energy: -681.620 where: short stacking energy: -267.929 Base-Backbone interact. energy: 0.024 local terms energy: -306.353145 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -81.038 Dist. restrs. and SS energy: -206.915 (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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1170.692186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.692186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.720422 (E_RNA) where: Base-Base interactions energy: -656.018 where: short stacking energy: -271.194 Base-Backbone interact. energy: -1.213 local terms energy: -306.488795 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -90.099 Dist. restrs. and SS energy: -206.972 (S_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: 429 Temperature: 1.150000 Total energy: -1121.524320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.524320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.545204 (E_RNA) where: Base-Base interactions energy: -639.958 where: short stacking energy: -247.441 Base-Backbone interact. energy: -2.090 local terms energy: -272.497508 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1073.371651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.371651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.221179 (E_RNA) where: Base-Base interactions energy: -603.245 where: short stacking energy: -250.766 Base-Backbone interact. energy: -1.565 local terms energy: -263.411714 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1102.724345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.724345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.376910 (E_RNA) where: Base-Base interactions energy: -640.515 where: short stacking energy: -268.069 Base-Backbone interact. energy: -2.897 local terms energy: -255.965429 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: -203.347 (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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1043.767198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.767198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.777780 (E_RNA) where: Base-Base interactions energy: -570.220 where: short stacking energy: -241.570 Base-Backbone interact. energy: -0.157 local terms energy: -266.400254 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: -206.989 (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: 429 Temperature: 1.350000 Total energy: -985.317613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.317613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.374389 (E_RNA) where: Base-Base interactions energy: -539.935 where: short stacking energy: -205.938 Base-Backbone interact. energy: -1.928 local terms energy: -245.510562 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: -197.943 (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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1329.735427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.735427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.748514 (E_RNA) where: Base-Base interactions energy: -780.185 where: short stacking energy: -306.428 Base-Backbone interact. energy: -1.811 local terms energy: -340.751817 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -73.377 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1288.568273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.568273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.034201 (E_RNA) where: Base-Base interactions energy: -764.529 where: short stacking energy: -315.861 Base-Backbone interact. energy: -3.380 local terms energy: -319.125411 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -95.838 Dist. restrs. and SS energy: -201.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1248.558265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.558265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.591202 (E_RNA) where: Base-Base interactions energy: -742.745 where: short stacking energy: -291.927 Base-Backbone interact. energy: -0.233 local terms energy: -298.613270 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -93.114 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1204.289173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.289173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.489173 (E_RNA) where: Base-Base interactions energy: -697.836 where: short stacking energy: -280.683 Base-Backbone interact. energy: -0.489 local terms energy: -297.163401 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1148.845293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.845293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.501843 (E_RNA) where: Base-Base interactions energy: -643.389 where: short stacking energy: -267.288 Base-Backbone interact. energy: -2.014 local terms energy: -300.099115 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -85.272 Dist. restrs. and SS energy: -203.343 (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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1123.381162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.381162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.018940 (E_RNA) where: Base-Base interactions energy: -619.141 where: short stacking energy: -259.083 Base-Backbone interact. energy: -2.594 local terms energy: -298.283669 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: -203.362 (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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1109.443252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.443252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.063924 (E_RNA) where: Base-Base interactions energy: -639.186 where: short stacking energy: -264.336 Base-Backbone interact. energy: -0.989 local terms energy: -265.888497 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: -203.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1081.876641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.876641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.515878 (E_RNA) where: Base-Base interactions energy: -607.957 where: short stacking energy: -262.539 Base-Backbone interact. energy: -1.286 local terms energy: -269.273751 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: -203.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1024.017060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.017060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.114816 (E_RNA) where: Base-Base interactions energy: -598.748 where: short stacking energy: -241.248 Base-Backbone interact. energy: -0.506 local terms energy: -226.860672 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: -197.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1042.578803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.578803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.918712 (E_RNA) where: Base-Base interactions energy: -586.400 where: short stacking energy: -238.059 Base-Backbone interact. energy: -1.089 local terms energy: -255.429693 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: -199.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1328.407619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.407619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.417530 (E_RNA) where: Base-Base interactions energy: -786.428 where: short stacking energy: -312.904 Base-Backbone interact. energy: -5.066 local terms energy: -329.922948 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: -206.990 (S_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: 431 Temperature: 0.950000 Total energy: -1270.805940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.805940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.005940 (E_RNA) where: Base-Base interactions energy: -749.436 where: short stacking energy: -305.432 Base-Backbone interact. energy: 3.436 local terms energy: -316.005713 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -92.521 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1266.242337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.242337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.109788 (E_RNA) where: Base-Base interactions energy: -725.884 where: short stacking energy: -303.605 Base-Backbone interact. energy: -1.081 local terms energy: -334.144776 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -67.904 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -103.819 Dist. restrs. and SS energy: -205.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1158.806703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.806703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.486151 (E_RNA) where: Base-Base interactions energy: -662.636 where: short stacking energy: -268.620 Base-Backbone interact. energy: -0.701 local terms energy: -292.149382 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -81.001 Dist. restrs. and SS energy: -203.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1154.647522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.647522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.463713 (E_RNA) where: Base-Base interactions energy: -648.791 where: short stacking energy: -270.711 Base-Backbone interact. energy: 0.172 local terms energy: -300.844510 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1146.170261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.170261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.194906 (E_RNA) where: Base-Base interactions energy: -660.738 where: short stacking energy: -269.460 Base-Backbone interact. energy: -1.770 local terms energy: -276.686825 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -79.449 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1117.201980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.201980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.025189 (E_RNA) where: Base-Base interactions energy: -622.787 where: short stacking energy: -250.528 Base-Backbone interact. energy: -2.453 local terms energy: -286.784877 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1059.039728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.039728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.720833 (E_RNA) where: Base-Base interactions energy: -598.101 where: short stacking energy: -236.028 Base-Backbone interact. energy: -0.399 local terms energy: -257.220720 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: -203.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1023.851150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.851150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.509530 (E_RNA) where: Base-Base interactions energy: -560.605 where: short stacking energy: -222.068 Base-Backbone interact. energy: -0.724 local terms energy: -259.181190 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: -203.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1031.569575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.569575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.769575 (E_RNA) where: Base-Base interactions energy: -575.898 where: short stacking energy: -224.970 Base-Backbone interact. energy: 1.197 local terms energy: -248.067897 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1309.406074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.406074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.606074 (E_RNA) where: Base-Base interactions energy: -757.798 where: short stacking energy: -296.810 Base-Backbone interact. energy: -2.514 local terms energy: -340.293850 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -89.452 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1266.666276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.666276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.668751 (E_RNA) where: Base-Base interactions energy: -737.261 where: short stacking energy: -288.047 Base-Backbone interact. energy: -1.653 local terms energy: -320.754623 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -93.397 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1274.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.715965 (E_RNA) where: Base-Base interactions energy: -765.787 where: short stacking energy: -317.304 Base-Backbone interact. energy: -1.494 local terms energy: -302.435402 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -97.113 Dist. restrs. and SS energy: -205.157 (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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1158.478722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.478722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.119462 (E_RNA) where: Base-Base interactions energy: -651.754 where: short stacking energy: -274.126 Base-Backbone interact. energy: 1.465 local terms energy: -304.830665 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -81.940 Dist. restrs. and SS energy: -203.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1153.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.196590 (E_RNA) where: Base-Base interactions energy: -657.093 where: short stacking energy: -259.283 Base-Backbone interact. energy: -2.326 local terms energy: -294.777078 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: -199.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1160.061321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.061321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.831259 (E_RNA) where: Base-Base interactions energy: -656.218 where: short stacking energy: -293.252 Base-Backbone interact. energy: -0.826 local terms energy: -308.787851 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -94.485 Dist. restrs. and SS energy: -194.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1089.219771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.219771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.090446 (E_RNA) where: Base-Base interactions energy: -623.584 where: short stacking energy: -259.938 Base-Backbone interact. energy: 0.200 local terms energy: -260.706333 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -77.297 Dist. restrs. and SS energy: -205.129 (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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1097.170049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.170049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.370049 (E_RNA) where: Base-Base interactions energy: -614.865 where: short stacking energy: -251.045 Base-Backbone interact. energy: -1.132 local terms energy: -272.372972 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1033.949027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.949027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.789838 (E_RNA) where: Base-Base interactions energy: -581.041 where: short stacking energy: -224.336 Base-Backbone interact. energy: 0.667 local terms energy: -248.415525 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: -205.159 (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: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1024.313578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.313578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.159359 (E_RNA) where: Base-Base interactions energy: -580.747 where: short stacking energy: -227.131 Base-Backbone interact. energy: -0.755 local terms energy: -237.657515 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1312.617151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.617151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.486053 (E_RNA) where: Base-Base interactions energy: -781.589 where: short stacking energy: -309.917 Base-Backbone interact. energy: -1.304 local terms energy: -324.592847 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -93.103 Dist. restrs. and SS energy: -205.131 (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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1274.859819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.859819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.356844 (E_RNA) where: Base-Base interactions energy: -744.048 where: short stacking energy: -302.431 Base-Backbone interact. energy: -1.289 local terms energy: -328.019017 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -94.966 Dist. restrs. and SS energy: -201.503 (S_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: 433 Temperature: 1.000000 Total energy: -1240.633991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.633991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.645607 (E_RNA) where: Base-Base interactions energy: -712.856 where: short stacking energy: -299.513 Base-Backbone interact. energy: -1.271 local terms energy: -319.519092 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -91.255 Dist. restrs. and SS energy: -206.988 (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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1181.258223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.258223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.889453 (E_RNA) where: Base-Base interactions energy: -673.174 where: short stacking energy: -281.567 Base-Backbone interact. energy: -1.217 local terms energy: -303.497751 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -77.558 Dist. restrs. and SS energy: -203.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1135.059289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.059289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.075901 (E_RNA) where: Base-Base interactions energy: -633.154 where: short stacking energy: -247.845 Base-Backbone interact. energy: -1.267 local terms energy: -293.654396 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -65.344 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -74.454 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1129.678718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.678718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.431483 (E_RNA) where: Base-Base interactions energy: -627.006 where: short stacking energy: -259.927 Base-Backbone interact. energy: -0.680 local terms energy: -298.745616 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -48.169 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: -203.247 (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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1072.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.440586 (E_RNA) where: Base-Base interactions energy: -604.552 where: short stacking energy: -259.283 Base-Backbone interact. energy: -0.754 local terms energy: -266.133858 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -62.290 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: -201.526 (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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1054.435288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.435288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.665171 (E_RNA) where: Base-Base interactions energy: -580.161 where: short stacking energy: -239.829 Base-Backbone interact. energy: -0.412 local terms energy: -276.092578 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: -197.770 (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: 433 Temperature: 1.300000 Total energy: -1042.915837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.915837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.720866 (E_RNA) where: Base-Base interactions energy: -576.744 where: short stacking energy: -227.729 Base-Backbone interact. energy: -1.067 local terms energy: -259.909877 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -68.475 Dist. restrs. and SS energy: -205.195 (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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -994.076658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.076658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.087794 (E_RNA) where: Base-Base interactions energy: -555.934 where: short stacking energy: -202.164 Base-Backbone interact. energy: -1.659 local terms energy: -229.495501 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1299.897635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.897635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.097635 (E_RNA) where: Base-Base interactions energy: -758.908 where: short stacking energy: -310.710 Base-Backbone interact. energy: -2.348 local terms energy: -329.841653 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -98.932 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1259.984303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.984303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.005667 (E_RNA) where: Base-Base interactions energy: -736.986 where: short stacking energy: -302.283 Base-Backbone interact. energy: -1.881 local terms energy: -314.139150 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -86.914 Dist. restrs. and SS energy: -206.979 (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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1252.925116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.925116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.935818 (E_RNA) where: Base-Base interactions energy: -730.989 where: short stacking energy: -294.261 Base-Backbone interact. energy: -2.372 local terms energy: -312.575108 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1163.938188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.938188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.762341 (E_RNA) where: Base-Base interactions energy: -652.759 where: short stacking energy: -270.846 Base-Backbone interact. energy: -1.040 local terms energy: -304.964108 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -85.112 Dist. restrs. and SS energy: -205.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1134.450781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.450781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.462310 (E_RNA) where: Base-Base interactions energy: -624.792 where: short stacking energy: -270.764 Base-Backbone interact. energy: -0.283 local terms energy: -302.387928 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -85.463 Dist. restrs. and SS energy: -206.988 (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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1120.335776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.335776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.753518 (E_RNA) where: Base-Base interactions energy: -646.057 where: short stacking energy: -261.225 Base-Backbone interact. energy: 0.997 local terms energy: -277.692910 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: -197.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1120.401876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.401876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.417857 (E_RNA) where: Base-Base interactions energy: -632.551 where: short stacking energy: -261.999 Base-Backbone interact. energy: -0.267 local terms energy: -280.599162 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: -206.984 (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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1053.423121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.423121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.245577 (E_RNA) where: Base-Base interactions energy: -587.195 where: short stacking energy: -242.811 Base-Backbone interact. energy: -1.669 local terms energy: -259.381291 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -68.640 Dist. restrs. and SS energy: -205.178 (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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1056.308610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.308610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.446923 (E_RNA) where: Base-Base interactions energy: -600.174 where: short stacking energy: -236.095 Base-Backbone interact. energy: -0.356 local terms energy: -257.917454 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: -197.862 (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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -994.914673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.914673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.427999 (E_RNA) where: Base-Base interactions energy: -552.193 where: short stacking energy: -210.698 Base-Backbone interact. energy: 0.837 local terms energy: -242.071998 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: -201.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1331.759591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.759591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.959591 (E_RNA) where: Base-Base interactions energy: -791.472 where: short stacking energy: -328.304 Base-Backbone interact. energy: -2.461 local terms energy: -329.026986 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -99.370 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1254.839885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.839885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.694884 (E_RNA) where: Base-Base interactions energy: -722.534 where: short stacking energy: -300.765 Base-Backbone interact. energy: -2.679 local terms energy: -324.481680 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -60.265 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -88.415 Dist. restrs. and SS energy: -205.145 (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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1253.565409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.565409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.569589 (E_RNA) where: Base-Base interactions energy: -747.694 where: short stacking energy: -303.472 Base-Backbone interact. energy: -0.994 local terms energy: -297.881113 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -89.321 Dist. restrs. and SS energy: -206.996 (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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1188.159115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.010996 (E_RNA) where: Base-Base interactions energy: -669.449 where: short stacking energy: -287.735 Base-Backbone interact. energy: 0.076 local terms energy: -313.638227 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -84.145 Dist. restrs. and SS energy: -205.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1146.488835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.488835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.976560 (E_RNA) where: Base-Base interactions energy: -641.220 where: short stacking energy: -255.527 Base-Backbone interact. energy: -0.699 local terms energy: -303.058160 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -74.128 Dist. restrs. and SS energy: -201.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1119.192318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.192318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.065229 (E_RNA) where: Base-Base interactions energy: -639.607 where: short stacking energy: -265.347 Base-Backbone interact. energy: -0.677 local terms energy: -273.781182 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -78.875 Dist. restrs. and SS energy: -205.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1101.785910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.785910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.606742 (E_RNA) where: Base-Base interactions energy: -631.509 where: short stacking energy: -258.477 Base-Backbone interact. energy: 2.636 local terms energy: -267.734030 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -77.033 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1070.175090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.175090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.179643 (E_RNA) where: Base-Base interactions energy: -590.947 where: short stacking energy: -233.199 Base-Backbone interact. energy: -1.077 local terms energy: -271.155646 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1048.708732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.708732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.535594 (E_RNA) where: Base-Base interactions energy: -587.041 where: short stacking energy: -245.012 Base-Backbone interact. energy: -1.569 local terms energy: -254.925709 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -975.260347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.260347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.313387 (E_RNA) where: Base-Base interactions energy: -531.835 where: short stacking energy: -210.208 Base-Backbone interact. energy: -0.009 local terms energy: -236.469030 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: -206.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1321.699335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.699335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.709887 (E_RNA) where: Base-Base interactions energy: -789.710 where: short stacking energy: -317.009 Base-Backbone interact. energy: -0.557 local terms energy: -324.442302 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -71.087 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -95.702 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1261.526192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.526192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.592467 (E_RNA) where: Base-Base interactions energy: -733.472 where: short stacking energy: -309.251 Base-Backbone interact. energy: -1.039 local terms energy: -320.081235 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -64.082 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -89.845 Dist. restrs. and SS energy: -206.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1266.436012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.436012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.117953 (E_RNA) where: Base-Base interactions energy: -738.033 where: short stacking energy: -301.543 Base-Backbone interact. energy: 1.577 local terms energy: -326.661768 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -72.088 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -92.384 Dist. restrs. and SS energy: -203.318 (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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1191.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.781247 (E_RNA) where: Base-Base interactions energy: -682.776 where: short stacking energy: -277.154 Base-Backbone interact. energy: -0.926 local terms energy: -303.079559 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: -205.134 (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: 436 Temperature: 1.100000 Total energy: -1161.234051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.234051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.272615 (E_RNA) where: Base-Base interactions energy: -671.071 where: short stacking energy: -282.730 Base-Backbone interact. energy: -0.990 local terms energy: -282.211967 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: -206.961 (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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1115.309893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.309893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.341412 (E_RNA) where: Base-Base interactions energy: -648.063 where: short stacking energy: -266.654 Base-Backbone interact. energy: -0.346 local terms energy: -259.932454 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -77.798 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1112.150824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.150824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.974471 (E_RNA) where: Base-Base interactions energy: -629.669 where: short stacking energy: -237.357 Base-Backbone interact. energy: -1.325 local terms energy: -275.979736 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: -205.176 (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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1092.804641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.804641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.723808 (E_RNA) where: Base-Base interactions energy: -635.925 where: short stacking energy: -254.381 Base-Backbone interact. energy: -0.931 local terms energy: -250.867754 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -76.986 Dist. restrs. and SS energy: -205.081 (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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1040.745897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.745897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.749255 (E_RNA) where: Base-Base interactions energy: -583.538 where: short stacking energy: -233.455 Base-Backbone interact. energy: -0.829 local terms energy: -249.382273 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -62.807 Dist. restrs. and SS energy: -206.997 (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: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -999.679098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.679098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.700147 (E_RNA) where: Base-Base interactions energy: -549.764 where: short stacking energy: -228.769 Base-Backbone interact. energy: 0.784 local terms energy: -243.720821 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1307.984722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.984722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.992274 (E_RNA) where: Base-Base interactions energy: -763.615 where: short stacking energy: -307.790 Base-Backbone interact. energy: -1.760 local terms energy: -335.617374 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -94.336 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1274.896189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.896189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.911202 (E_RNA) where: Base-Base interactions energy: -755.629 where: short stacking energy: -303.932 Base-Backbone interact. energy: -1.208 local terms energy: -311.074307 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -92.573 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1241.087604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.087604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.097037 (E_RNA) where: Base-Base interactions energy: -713.774 where: short stacking energy: -308.899 Base-Backbone interact. energy: -1.581 local terms energy: -318.741240 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -99.216 Dist. restrs. and SS energy: -206.991 (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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1175.831719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.831719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.495813 (E_RNA) where: Base-Base interactions energy: -656.680 where: short stacking energy: -273.557 Base-Backbone interact. energy: -1.993 local terms energy: -313.822039 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -69.546 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1129.872654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.872654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.686477 (E_RNA) where: Base-Base interactions energy: -640.189 where: short stacking energy: -246.030 Base-Backbone interact. energy: -0.576 local terms energy: -283.922148 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1133.362253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.362253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.184180 (E_RNA) where: Base-Base interactions energy: -656.065 where: short stacking energy: -293.300 Base-Backbone interact. energy: -0.246 local terms energy: -271.873308 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -89.509 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1109.219158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.219158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.057852 (E_RNA) where: Base-Base interactions energy: -635.497 where: short stacking energy: -259.211 Base-Backbone interact. energy: 0.618 local terms energy: -269.179054 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -73.284 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1089.344153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.344153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.846503 (E_RNA) where: Base-Base interactions energy: -605.119 where: short stacking energy: -248.426 Base-Backbone interact. energy: 1.418 local terms energy: -284.145563 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -78.236 Dist. restrs. and SS energy: -201.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1013.109958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.109958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.013930 (E_RNA) where: Base-Base interactions energy: -562.995 where: short stacking energy: -224.613 Base-Backbone interact. energy: -0.940 local terms energy: -244.079140 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: -205.096 (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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1013.885112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.885112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.686987 (E_RNA) where: Base-Base interactions energy: -572.805 where: short stacking energy: -204.275 Base-Backbone interact. energy: -0.224 local terms energy: -235.657701 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: -205.198 (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: 438 Temperature: 0.900000 Total energy: -1297.213305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.213305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.413305 (E_RNA) where: Base-Base interactions energy: -761.188 where: short stacking energy: -309.977 Base-Backbone interact. energy: 0.624 local terms energy: -327.849438 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -88.893 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1299.975332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.975332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.175332 (E_RNA) where: Base-Base interactions energy: -758.769 where: short stacking energy: -309.024 Base-Backbone interact. energy: -1.184 local terms energy: -331.221709 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -97.024 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1251.312712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.312712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.512712 (E_RNA) where: Base-Base interactions energy: -723.723 where: short stacking energy: -310.950 Base-Backbone interact. energy: -0.853 local terms energy: -317.937370 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1153.992350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.992350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.630812 (E_RNA) where: Base-Base interactions energy: -648.862 where: short stacking energy: -271.159 Base-Backbone interact. energy: -2.881 local terms energy: -298.888527 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -69.367 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -76.944 Dist. restrs. and SS energy: -203.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1147.795178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.795178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.477620 (E_RNA) where: Base-Base interactions energy: -647.850 where: short stacking energy: -266.147 Base-Backbone interact. energy: -0.889 local terms energy: -295.738518 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -61.108 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -88.035 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1126.129011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.129011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.329011 (E_RNA) where: Base-Base interactions energy: -632.804 where: short stacking energy: -250.050 Base-Backbone interact. energy: 2.251 local terms energy: -286.776191 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1100.170041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.170041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.201366 (E_RNA) where: Base-Base interactions energy: -627.476 where: short stacking energy: -246.465 Base-Backbone interact. energy: -0.104 local terms energy: -265.622124 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -79.921 Dist. restrs. and SS energy: -206.969 (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: 438 Temperature: 1.250000 Total energy: -1071.578647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.578647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.403245 (E_RNA) where: Base-Base interactions energy: -603.009 where: short stacking energy: -245.814 Base-Backbone interact. energy: -1.655 local terms energy: -261.740064 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: -205.175 (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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1015.260032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.260032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.959674 (E_RNA) where: Base-Base interactions energy: -556.519 where: short stacking energy: -217.763 Base-Backbone interact. energy: -0.333 local terms energy: -255.107195 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: -203.300 (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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1043.439063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.439063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.520018 (E_RNA) where: Base-Base interactions energy: -606.586 where: short stacking energy: -249.207 Base-Backbone interact. energy: -0.262 local terms energy: -240.672358 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: -195.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1304.144384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.144384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.967117 (E_RNA) where: Base-Base interactions energy: -752.091 where: short stacking energy: -314.022 Base-Backbone interact. energy: -0.357 local terms energy: -346.518524 where: bonds (distance) C4'-P energy: -64.082 bonds (distance) P-C4' energy: -62.775 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -100.738 Dist. restrs. and SS energy: -205.177 (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: 439 Temperature: 0.950000 Total energy: -1296.651200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.666785 (E_RNA) where: Base-Base interactions energy: -761.935 where: short stacking energy: -305.575 Base-Backbone interact. energy: -0.308 local terms energy: -327.423449 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -98.970 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1248.525587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.525587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.725587 (E_RNA) where: Base-Base interactions energy: -726.725 where: short stacking energy: -285.593 Base-Backbone interact. energy: 0.608 local terms energy: -313.608378 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -69.382 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -85.601 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1181.121079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.121079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.186491 (E_RNA) where: Base-Base interactions energy: -667.062 where: short stacking energy: -283.721 Base-Backbone interact. energy: -0.673 local terms energy: -306.451325 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: -206.935 (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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1147.529025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.529025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.336464 (E_RNA) where: Base-Base interactions energy: -652.005 where: short stacking energy: -266.131 Base-Backbone interact. energy: -0.719 local terms energy: -289.611619 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -68.155 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: -205.193 (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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1120.727278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.727278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.424156 (E_RNA) where: Base-Base interactions energy: -628.033 where: short stacking energy: -259.659 Base-Backbone interact. energy: -0.244 local terms energy: -289.146870 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -77.600 Dist. restrs. and SS energy: -203.303 (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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1106.092505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.092505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.403501 (E_RNA) where: Base-Base interactions energy: -610.218 where: short stacking energy: -235.268 Base-Backbone interact. energy: -1.984 local terms energy: -294.201681 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -61.071 flat angles C4'-P-C4' energy: -63.953 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: -199.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1036.407805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.407805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.438263 (E_RNA) where: Base-Base interactions energy: -597.543 where: short stacking energy: -240.169 Base-Backbone interact. energy: -0.455 local terms energy: -244.440601 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: -193.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1074.663011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.663011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.716206 (E_RNA) where: Base-Base interactions energy: -606.147 where: short stacking energy: -247.014 Base-Backbone interact. energy: -1.446 local terms energy: -260.123242 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: -206.947 (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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1049.125296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.125296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.630191 (E_RNA) where: Base-Base interactions energy: -593.179 where: short stacking energy: -242.504 Base-Backbone interact. energy: 1.028 local terms energy: -255.479241 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -75.904 Dist. restrs. and SS energy: -201.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1318.148473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.148473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.348473 (E_RNA) where: Base-Base interactions energy: -781.598 where: short stacking energy: -321.787 Base-Backbone interact. energy: -1.424 local terms energy: -326.327176 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -60.431 flat angles C4'-P-C4' energy: -69.846 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -100.156 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1276.840581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.840581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.040581 (E_RNA) where: Base-Base interactions energy: -750.867 where: short stacking energy: -309.574 Base-Backbone interact. energy: -1.190 local terms energy: -315.983265 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -94.740 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1238.593701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.593701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.134227 (E_RNA) where: Base-Base interactions energy: -726.876 where: short stacking energy: -290.448 Base-Backbone interact. energy: -1.021 local terms energy: -309.237339 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -92.027 Dist. restrs. and SS energy: -201.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1183.240188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.240188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.250362 (E_RNA) where: Base-Base interactions energy: -677.121 where: short stacking energy: -281.005 Base-Backbone interact. energy: -0.254 local terms energy: -298.875577 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -84.591 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1139.808088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.808088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.480411 (E_RNA) where: Base-Base interactions energy: -643.848 where: short stacking energy: -259.673 Base-Backbone interact. energy: -0.500 local terms energy: -292.132312 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -74.162 Dist. restrs. and SS energy: -203.328 (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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1133.575659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.575659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.030328 (E_RNA) where: Base-Base interactions energy: -650.005 where: short stacking energy: -263.847 Base-Backbone interact. energy: -0.385 local terms energy: -281.640282 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -80.051 Dist. restrs. and SS energy: -201.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1100.639965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.639965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.917550 (E_RNA) where: Base-Base interactions energy: -626.803 where: short stacking energy: -253.097 Base-Backbone interact. energy: -1.602 local terms energy: -272.512144 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -68.149 Dist. restrs. and SS energy: -199.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1023.500305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.500305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.049793 (E_RNA) where: Base-Base interactions energy: -575.046 where: short stacking energy: -225.382 Base-Backbone interact. energy: 1.216 local terms energy: -248.219521 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: -201.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1042.041926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.041926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.053667 (E_RNA) where: Base-Base interactions energy: -584.154 where: short stacking energy: -238.904 Base-Backbone interact. energy: 0.338 local terms energy: -251.237635 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: -206.988 (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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1013.120003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.120003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.129289 (E_RNA) where: Base-Base interactions energy: -545.487 where: short stacking energy: -199.870 Base-Backbone interact. energy: 1.399 local terms energy: -262.041737 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1326.210758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.210758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.211912 (E_RNA) where: Base-Base interactions energy: -777.946 where: short stacking energy: -315.539 Base-Backbone interact. energy: -2.737 local terms energy: -338.528192 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -100.434 Dist. restrs. and SS energy: -206.999 (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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1295.728430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.728430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.760503 (E_RNA) where: Base-Base interactions energy: -760.708 where: short stacking energy: -311.059 Base-Backbone interact. energy: -0.048 local terms energy: -328.005057 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: -206.968 (S_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: 441 Temperature: 1.000000 Total energy: -1238.901418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.901418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.985141 (E_RNA) where: Base-Base interactions energy: -712.375 where: short stacking energy: -270.657 Base-Backbone interact. energy: -1.278 local terms energy: -318.332357 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -70.853 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -88.450 Dist. restrs. and SS energy: -206.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1163.488287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.488287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.495097 (E_RNA) where: Base-Base interactions energy: -669.494 where: short stacking energy: -266.226 Base-Backbone interact. energy: -0.075 local terms energy: -286.926187 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -79.762 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1146.742982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.742982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.668507 (E_RNA) where: Base-Base interactions energy: -652.409 where: short stacking energy: -251.816 Base-Backbone interact. energy: -0.843 local terms energy: -288.416182 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: -205.074 (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: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1132.289760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.289760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.294263 (E_RNA) where: Base-Base interactions energy: -649.803 where: short stacking energy: -266.601 Base-Backbone interact. energy: 1.956 local terms energy: -277.448207 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -85.119 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1112.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.566885 (E_RNA) where: Base-Base interactions energy: -636.891 where: short stacking energy: -257.200 Base-Backbone interact. energy: -0.805 local terms energy: -269.871377 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -73.246 Dist. restrs. and SS energy: -205.193 (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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1058.545589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.545589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.636615 (E_RNA) where: Base-Base interactions energy: -598.490 where: short stacking energy: -237.963 Base-Backbone interact. energy: -2.656 local terms energy: -250.490336 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: -206.909 (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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1055.873282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.873282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.877722 (E_RNA) where: Base-Base interactions energy: -606.771 where: short stacking energy: -241.872 Base-Backbone interact. energy: 1.579 local terms energy: -243.685773 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: -206.996 (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: 441 Temperature: 1.350000 Total energy: -1018.704424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.704424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.029853 (E_RNA) where: Base-Base interactions energy: -576.734 where: short stacking energy: -226.248 Base-Backbone interact. energy: 1.214 local terms energy: -243.509823 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: -199.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1309.177893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.177893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.046627 (E_RNA) where: Base-Base interactions energy: -763.083 where: short stacking energy: -323.237 Base-Backbone interact. energy: 0.642 local terms energy: -341.605848 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -69.353 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -96.146 Dist. restrs. and SS energy: -205.131 (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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1285.405019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.405019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.605019 (E_RNA) where: Base-Base interactions energy: -743.288 where: short stacking energy: -325.477 Base-Backbone interact. energy: 1.243 local terms energy: -334.559416 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -64.616 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -99.128 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1221.894321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.894321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.094321 (E_RNA) where: Base-Base interactions energy: -712.899 where: short stacking energy: -288.440 Base-Backbone interact. energy: 0.075 local terms energy: -300.270335 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -88.756 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1150.412971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.412971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.490257 (E_RNA) where: Base-Base interactions energy: -663.389 where: short stacking energy: -266.806 Base-Backbone interact. energy: -0.676 local terms energy: -279.425889 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: -206.923 (S_DIST_RNA) chem. 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: -1147.073725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.073725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.073819 (E_RNA) where: Base-Base interactions energy: -646.145 where: short stacking energy: -253.105 Base-Backbone interact. energy: -0.022 local terms energy: -293.906604 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1108.997260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.997260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.435944 (E_RNA) where: Base-Base interactions energy: -629.943 where: short stacking energy: -268.668 Base-Backbone interact. energy: 1.441 local terms energy: -278.933771 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: -201.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1073.628979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.628979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.569466 (E_RNA) where: Base-Base interactions energy: -598.939 where: short stacking energy: -254.639 Base-Backbone interact. energy: -0.660 local terms energy: -268.970804 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -73.573 Dist. restrs. and SS energy: -205.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1073.285231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.285231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.773907 (E_RNA) where: Base-Base interactions energy: -584.840 where: short stacking energy: -230.120 Base-Backbone interact. energy: -1.762 local terms energy: -285.172180 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -66.280 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -67.033 Dist. restrs. and SS energy: -201.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1033.020177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.020177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.393370 (E_RNA) where: Base-Base interactions energy: -587.904 where: short stacking energy: -236.688 Base-Backbone interact. energy: -1.137 local terms energy: -244.352433 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: -199.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1014.156883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.156883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.356883 (E_RNA) where: Base-Base interactions energy: -574.652 where: short stacking energy: -235.912 Base-Backbone interact. energy: -0.616 local terms energy: -230.088910 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1312.982065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.982065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.984019 (E_RNA) where: Base-Base interactions energy: -770.639 where: short stacking energy: -305.540 Base-Backbone interact. energy: -1.465 local terms energy: -333.879488 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -65.905 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -95.327 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1302.287025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.287025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.487025 (E_RNA) where: Base-Base interactions energy: -761.297 where: short stacking energy: -303.714 Base-Backbone interact. energy: 2.630 local terms energy: -334.820280 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -97.433 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1229.128165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.128165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.328165 (E_RNA) where: Base-Base interactions energy: -710.468 where: short stacking energy: -301.760 Base-Backbone interact. energy: -1.418 local terms energy: -308.442473 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -91.847 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1174.344169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.344169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.544169 (E_RNA) where: Base-Base interactions energy: -658.550 where: short stacking energy: -277.499 Base-Backbone interact. energy: -1.000 local terms energy: -305.994322 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -82.986 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1142.245928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.245928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.107718 (E_RNA) where: Base-Base interactions energy: -636.587 where: short stacking energy: -261.075 Base-Backbone interact. energy: -1.006 local terms energy: -299.515118 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -67.111 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: -205.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1134.481782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.481782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.681782 (E_RNA) where: Base-Base interactions energy: -625.682 where: short stacking energy: -239.190 Base-Backbone interact. energy: 0.150 local terms energy: -300.149477 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1101.396692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.396692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.221225 (E_RNA) where: Base-Base interactions energy: -619.360 where: short stacking energy: -261.003 Base-Backbone interact. energy: -0.599 local terms energy: -276.262206 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: -205.175 (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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1078.685251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.685251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.532570 (E_RNA) where: Base-Base interactions energy: -595.846 where: short stacking energy: -234.659 Base-Backbone interact. energy: 1.015 local terms energy: -278.701565 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: -205.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1028.939986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.939986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.941095 (E_RNA) where: Base-Base interactions energy: -570.147 where: short stacking energy: -221.421 Base-Backbone interact. energy: -0.717 local terms energy: -251.076556 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -206.999 (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: 443 Temperature: 1.350000 Total energy: -1010.049609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.049609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.061406 (E_RNA) where: Base-Base interactions energy: -562.942 where: short stacking energy: -236.384 Base-Backbone interact. energy: -0.680 local terms energy: -239.439842 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: -206.988 (S_DIST_RNA) chem. 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: -1317.445782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.445782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.482711 (E_RNA) where: Base-Base interactions energy: -765.322 where: short stacking energy: -320.590 Base-Backbone interact. energy: -0.860 local terms energy: -344.300203 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -96.708 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1277.126971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.126971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.326971 (E_RNA) where: Base-Base interactions energy: -740.171 where: short stacking energy: -300.868 Base-Backbone interact. energy: -0.613 local terms energy: -327.543426 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -71.854 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -97.548 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1247.603496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.603496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.286451 (E_RNA) where: Base-Base interactions energy: -726.245 where: short stacking energy: -290.325 Base-Backbone interact. energy: -1.892 local terms energy: -316.149430 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -69.539 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -90.460 Dist. restrs. and SS energy: -203.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1153.033722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.033722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.857199 (E_RNA) where: Base-Base interactions energy: -647.880 where: short stacking energy: -268.779 Base-Backbone interact. energy: -2.046 local terms energy: -297.931682 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -82.260 Dist. restrs. and SS energy: -205.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1119.608819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.608819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.294852 (E_RNA) where: Base-Base interactions energy: -626.499 where: short stacking energy: -242.839 Base-Backbone interact. energy: -0.967 local terms energy: -288.828374 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: -203.314 (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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1117.387367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.387367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.231666 (E_RNA) where: Base-Base interactions energy: -619.884 where: short stacking energy: -255.786 Base-Backbone interact. energy: -0.295 local terms energy: -292.052786 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -84.061 Dist. restrs. and SS energy: -205.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1125.696912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.696912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.743586 (E_RNA) where: Base-Base interactions energy: -632.994 where: short stacking energy: -269.321 Base-Backbone interact. energy: -2.066 local terms energy: -283.683364 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -79.538 Dist. restrs. and SS energy: -206.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1075.253102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.253102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.034486 (E_RNA) where: Base-Base interactions energy: -615.769 where: short stacking energy: -236.137 Base-Backbone interact. energy: -0.881 local terms energy: -264.384080 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: -194.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1023.371922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.371922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.392912 (E_RNA) where: Base-Base interactions energy: -583.650 where: short stacking energy: -225.646 Base-Backbone interact. energy: -0.046 local terms energy: -232.697565 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: -206.979 (S_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: -1005.092626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.092626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.815631 (E_RNA) where: Base-Base interactions energy: -561.829 where: short stacking energy: -204.909 Base-Backbone interact. energy: -0.121 local terms energy: -239.865699 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: -203.277 (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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1294.184592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.184592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.384592 (E_RNA) where: Base-Base interactions energy: -749.217 where: short stacking energy: -305.004 Base-Backbone interact. energy: -1.019 local terms energy: -335.147950 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1275.190237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.190237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.502684 (E_RNA) where: Base-Base interactions energy: -773.765 where: short stacking energy: -316.811 Base-Backbone interact. energy: -1.016 local terms energy: -300.722426 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -88.457 Dist. restrs. and SS energy: -199.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1252.789917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.789917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.797541 (E_RNA) where: Base-Base interactions energy: -712.507 where: short stacking energy: -298.503 Base-Backbone interact. energy: -0.844 local terms energy: -332.446506 where: bonds (distance) C4'-P energy: -64.004 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -94.763 Dist. restrs. and SS energy: -206.992 (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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1173.003866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.003866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.817119 (E_RNA) where: Base-Base interactions energy: -657.541 where: short stacking energy: -262.454 Base-Backbone interact. energy: 1.256 local terms energy: -311.532146 where: bonds (distance) C4'-P energy: -60.232 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -82.564 Dist. restrs. and SS energy: -205.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1101.399057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.399057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.269274 (E_RNA) where: Base-Base interactions energy: -610.335 where: short stacking energy: -251.445 Base-Backbone interact. energy: -0.329 local terms energy: -285.604862 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: -205.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1137.407987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.407987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.430477 (E_RNA) where: Base-Base interactions energy: -650.057 where: short stacking energy: -271.662 Base-Backbone interact. energy: -1.284 local terms energy: -279.089766 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: -206.978 (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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1103.873734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.873734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.694394 (E_RNA) where: Base-Base interactions energy: -634.520 where: short stacking energy: -251.078 Base-Backbone interact. energy: -1.141 local terms energy: -263.033847 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -76.955 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1067.506778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.506778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.553147 (E_RNA) where: Base-Base interactions energy: -590.686 where: short stacking energy: -237.097 Base-Backbone interact. energy: 0.506 local terms energy: -270.372619 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: -206.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1044.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.151388 (E_RNA) where: Base-Base interactions energy: -588.885 where: short stacking energy: -223.001 Base-Backbone interact. energy: -1.100 local terms energy: -249.166252 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: -205.164 (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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1038.065073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.065073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.635495 (E_RNA) where: Base-Base interactions energy: -582.395 where: short stacking energy: -234.528 Base-Backbone interact. energy: -2.088 local terms energy: -252.152568 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: -201.430 (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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1307.777899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.777899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.977899 (E_RNA) where: Base-Base interactions energy: -766.627 where: short stacking energy: -307.696 Base-Backbone interact. energy: 0.014 local terms energy: -332.365397 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1279.102155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.102155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.924286 (E_RNA) where: Base-Base interactions energy: -769.561 where: short stacking energy: -306.780 Base-Backbone interact. energy: -2.777 local terms energy: -301.586936 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -69.823 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1257.622052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.622052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.652045 (E_RNA) where: Base-Base interactions energy: -732.689 where: short stacking energy: -298.932 Base-Backbone interact. energy: -0.329 local terms energy: -317.634895 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -88.992 Dist. restrs. and SS energy: -206.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1182.834178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.834178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.034178 (E_RNA) where: Base-Base interactions energy: -681.604 where: short stacking energy: -287.153 Base-Backbone interact. energy: -1.440 local terms energy: -290.990113 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1173.136658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.136658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.976026 (E_RNA) where: Base-Base interactions energy: -677.342 where: short stacking energy: -278.485 Base-Backbone interact. energy: 0.392 local terms energy: -291.026400 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -86.374 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1095.506397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.506397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.164738 (E_RNA) where: Base-Base interactions energy: -623.918 where: short stacking energy: -243.834 Base-Backbone interact. energy: 1.269 local terms energy: -269.515866 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: -203.342 (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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1093.987652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.987652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.613420 (E_RNA) where: Base-Base interactions energy: -617.956 where: short stacking energy: -251.802 Base-Backbone interact. energy: -0.438 local terms energy: -272.219499 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: -203.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1057.439328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.439328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.064414 (E_RNA) where: Base-Base interactions energy: -596.981 where: short stacking energy: -246.242 Base-Backbone interact. energy: -1.410 local terms energy: -257.672840 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: -201.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1057.186064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.186064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.949046 (E_RNA) where: Base-Base interactions energy: -581.315 where: short stacking energy: -245.682 Base-Backbone interact. energy: -0.311 local terms energy: -272.322769 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: -203.237 (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: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1004.015588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.015588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.932923 (E_RNA) where: Base-Base interactions energy: -563.240 where: short stacking energy: -220.568 Base-Backbone interact. energy: 1.410 local terms energy: -237.102593 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: -205.083 (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: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1307.696622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.696622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.896622 (E_RNA) where: Base-Base interactions energy: -755.116 where: short stacking energy: -310.934 Base-Backbone interact. energy: -1.387 local terms energy: -342.393912 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -70.122 flat angles P-C4'-P energy: -53.157 tors. eta vs tors. theta energy: -93.982 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1261.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.766697 (E_RNA) where: Base-Base interactions energy: -760.190 where: short stacking energy: -289.259 Base-Backbone interact. energy: -0.678 local terms energy: -296.898240 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -86.986 Dist. restrs. and SS energy: -203.332 (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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1250.667075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.667075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.683479 (E_RNA) where: Base-Base interactions energy: -701.032 where: short stacking energy: -284.552 Base-Backbone interact. energy: -1.383 local terms energy: -341.268076 where: bonds (distance) C4'-P energy: -64.555 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -69.190 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: -206.984 (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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1165.944779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.944779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.760355 (E_RNA) where: Base-Base interactions energy: -670.428 where: short stacking energy: -272.906 Base-Backbone interact. energy: -1.171 local terms energy: -289.161713 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1138.510853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.510853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.312825 (E_RNA) where: Base-Base interactions energy: -646.356 where: short stacking energy: -261.758 Base-Backbone interact. energy: -0.390 local terms energy: -286.566826 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: -205.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1108.668489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.668489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.705610 (E_RNA) where: Base-Base interactions energy: -625.319 where: short stacking energy: -271.764 Base-Backbone interact. energy: -0.704 local terms energy: -275.682391 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: -206.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1054.201464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.201464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.889938 (E_RNA) where: Base-Base interactions energy: -591.630 where: short stacking energy: -231.074 Base-Backbone interact. energy: -0.736 local terms energy: -258.523537 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: -203.312 (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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1073.391875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.391875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.645517 (E_RNA) where: Base-Base interactions energy: -594.619 where: short stacking energy: -250.413 Base-Backbone interact. energy: -0.753 local terms energy: -278.273577 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: -199.746 (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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1061.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.511222 (E_RNA) where: Base-Base interactions energy: -604.792 where: short stacking energy: -231.814 Base-Backbone interact. energy: -0.364 local terms energy: -247.355853 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1030.965148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.965148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.263175 (E_RNA) where: Base-Base interactions energy: -572.511 where: short stacking energy: -229.668 Base-Backbone interact. energy: -0.824 local terms energy: -257.927919 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: -199.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1289.233866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.233866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.278895 (E_RNA) where: Base-Base interactions energy: -766.347 where: short stacking energy: -305.243 Base-Backbone interact. energy: -0.724 local terms energy: -315.207741 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -94.088 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1284.216807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.216807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.416807 (E_RNA) where: Base-Base interactions energy: -748.406 where: short stacking energy: -288.784 Base-Backbone interact. energy: 0.094 local terms energy: -327.104370 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -93.037 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1257.085830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.085830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.114821 (E_RNA) where: Base-Base interactions energy: -735.682 where: short stacking energy: -309.521 Base-Backbone interact. energy: -1.584 local terms energy: -312.848559 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -96.200 Dist. restrs. and SS energy: -206.971 (S_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: 448 Temperature: 1.050000 Total energy: -1164.486418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.486418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.497583 (E_RNA) where: Base-Base interactions energy: -665.971 where: short stacking energy: -269.612 Base-Backbone interact. energy: -0.134 local terms energy: -291.392463 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1171.222304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.222304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.223583 (E_RNA) where: Base-Base interactions energy: -674.418 where: short stacking energy: -276.076 Base-Backbone interact. energy: 0.134 local terms energy: -289.939396 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1094.814968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.814968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.848214 (E_RNA) where: Base-Base interactions energy: -627.311 where: short stacking energy: -254.798 Base-Backbone interact. energy: -1.645 local terms energy: -258.892503 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1059.531308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.531308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.558309 (E_RNA) where: Base-Base interactions energy: -607.984 where: short stacking energy: -234.982 Base-Backbone interact. energy: 0.149 local terms energy: -244.723226 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1047.282895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.282895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.170752 (E_RNA) where: Base-Base interactions energy: -579.653 where: short stacking energy: -236.245 Base-Backbone interact. energy: -2.410 local terms energy: -260.107094 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: -205.112 (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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1035.637247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.637247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.281354 (E_RNA) where: Base-Base interactions energy: -598.875 where: short stacking energy: -233.700 Base-Backbone interact. energy: -0.305 local terms energy: -233.100837 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1029.589691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.589691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.408017 (E_RNA) where: Base-Base interactions energy: -576.945 where: short stacking energy: -221.027 Base-Backbone interact. energy: -0.559 local terms energy: -246.904110 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -65.383 Dist. restrs. and SS energy: -205.182 (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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1293.214890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.214890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.414890 (E_RNA) where: Base-Base interactions energy: -757.611 where: short stacking energy: -307.347 Base-Backbone interact. energy: -1.525 local terms energy: -325.278654 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -95.989 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1301.217793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.217793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.417793 (E_RNA) where: Base-Base interactions energy: -763.132 where: short stacking energy: -314.651 Base-Backbone interact. energy: -0.715 local terms energy: -328.570631 where: bonds (distance) C4'-P energy: -64.777 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -65.495 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -95.853 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1255.632782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.632782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.519809 (E_RNA) where: Base-Base interactions energy: -735.680 where: short stacking energy: -295.726 Base-Backbone interact. energy: -1.956 local terms energy: -312.884183 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -69.604 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -86.789 Dist. restrs. and SS energy: -205.113 (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: 449 Temperature: 1.050000 Total energy: -1215.876911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.876911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.076911 (E_RNA) where: Base-Base interactions energy: -697.333 where: short stacking energy: -294.422 Base-Backbone interact. energy: 0.918 local terms energy: -310.661583 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -89.738 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1160.096447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.096447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.119933 (E_RNA) where: Base-Base interactions energy: -662.789 where: short stacking energy: -269.609 Base-Backbone interact. energy: -0.977 local terms energy: -289.354144 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -85.085 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1102.092435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.092435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.565627 (E_RNA) where: Base-Base interactions energy: -618.562 where: short stacking energy: -245.900 Base-Backbone interact. energy: -0.162 local terms energy: -281.841299 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -69.221 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: -201.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1081.189437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.189437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.196495 (E_RNA) where: Base-Base interactions energy: -585.060 where: short stacking energy: -237.880 Base-Backbone interact. energy: 1.475 local terms energy: -290.611819 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -79.489 Dist. restrs. and SS energy: -206.993 (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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1049.952261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.952261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.632812 (E_RNA) where: Base-Base interactions energy: -591.283 where: short stacking energy: -242.393 Base-Backbone interact. energy: -0.727 local terms energy: -254.622781 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: -203.319 (S_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: 449 Temperature: 1.300000 Total energy: -1029.068334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.068334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.397645 (E_RNA) where: Base-Base interactions energy: -567.002 where: short stacking energy: -226.751 Base-Backbone interact. energy: 1.686 local terms energy: -264.081651 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: -199.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1009.987319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.987319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.678785 (E_RNA) where: Base-Base interactions energy: -562.984 where: short stacking energy: -228.485 Base-Backbone interact. energy: 2.656 local terms energy: -246.351624 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -203.309 (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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1297.420038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.428760 (E_RNA) where: Base-Base interactions energy: -757.106 where: short stacking energy: -330.258 Base-Backbone interact. energy: -0.889 local terms energy: -332.434025 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -71.612 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -98.474 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1299.197216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.197216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.215458 (E_RNA) where: Base-Base interactions energy: -761.231 where: short stacking energy: -304.097 Base-Backbone interact. energy: -2.329 local terms energy: -328.655656 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -64.612 flat angles C4'-P-C4' energy: -67.745 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -94.624 Dist. restrs. and SS energy: -206.982 (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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1261.817164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.817164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.862429 (E_RNA) where: Base-Base interactions energy: -734.903 where: short stacking energy: -288.473 Base-Backbone interact. energy: -1.099 local terms energy: -318.860218 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -67.979 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -84.239 Dist. restrs. and SS energy: -206.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1164.193933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.193933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.214343 (E_RNA) where: Base-Base interactions energy: -663.328 where: short stacking energy: -294.102 Base-Backbone interact. energy: -0.991 local terms energy: -292.894539 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -68.208 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -85.079 Dist. restrs. and SS energy: -206.980 (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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1158.937872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.937872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.137872 (E_RNA) where: Base-Base interactions energy: -658.820 where: short stacking energy: -261.485 Base-Backbone interact. energy: -1.971 local terms energy: -289.346956 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1157.798977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.798977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.998977 (E_RNA) where: Base-Base interactions energy: -654.508 where: short stacking energy: -265.382 Base-Backbone interact. energy: -0.625 local terms energy: -293.866283 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -68.077 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -81.640 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1074.634840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.634840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.267221 (E_RNA) where: Base-Base interactions energy: -593.952 where: short stacking energy: -236.685 Base-Backbone interact. energy: 3.274 local terms energy: -280.589067 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -72.001 Dist. restrs. and SS energy: -203.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1060.790543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.790543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.503166 (E_RNA) where: Base-Base interactions energy: -593.916 where: short stacking energy: -241.509 Base-Backbone interact. energy: -1.226 local terms energy: -262.360860 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: -203.287 (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: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1025.708525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.708525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.548576 (E_RNA) where: Base-Base interactions energy: -594.120 where: short stacking energy: -246.264 Base-Backbone interact. energy: 1.070 local terms energy: -227.498176 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: -205.160 (S_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: 450 Temperature: 1.350000 Total energy: -1016.408551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.408551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.417793 (E_RNA) where: Base-Base interactions energy: -578.314 where: short stacking energy: -230.673 Base-Backbone interact. energy: 3.183 local terms energy: -234.286754 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1297.812995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.812995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.012995 (E_RNA) where: Base-Base interactions energy: -762.491 where: short stacking energy: -310.961 Base-Backbone interact. energy: 5.054 local terms energy: -331.575959 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -92.707 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1286.321472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.321472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.373902 (E_RNA) where: Base-Base interactions energy: -766.016 where: short stacking energy: -311.541 Base-Backbone interact. energy: -1.586 local terms energy: -311.771723 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -97.756 Dist. restrs. and SS energy: -206.948 (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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1280.036419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.036419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.702847 (E_RNA) where: Base-Base interactions energy: -755.197 where: short stacking energy: -304.903 Base-Backbone interact. energy: -0.978 local terms energy: -320.528032 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -91.056 Dist. restrs. and SS energy: -203.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1164.418765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.418765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.618765 (E_RNA) where: Base-Base interactions energy: -653.410 where: short stacking energy: -259.848 Base-Backbone interact. energy: 0.796 local terms energy: -303.005134 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1145.244405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.244405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.073182 (E_RNA) where: Base-Base interactions energy: -645.054 where: short stacking energy: -268.683 Base-Backbone interact. energy: 2.003 local terms energy: -297.021330 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: -205.171 (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: 451 Temperature: 1.150000 Total energy: -1101.043145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.043145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.882814 (E_RNA) where: Base-Base interactions energy: -598.165 where: short stacking energy: -254.294 Base-Backbone interact. energy: -0.986 local terms energy: -296.731377 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -67.047 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1122.217417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.217417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.887191 (E_RNA) where: Base-Base interactions energy: -632.428 where: short stacking energy: -255.834 Base-Backbone interact. energy: -3.584 local terms energy: -282.874702 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -79.992 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1032.598938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.598938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.603434 (E_RNA) where: Base-Base interactions energy: -565.462 where: short stacking energy: -225.782 Base-Backbone interact. energy: -2.350 local terms energy: -257.791934 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -69.425 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1046.464303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.464303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.820812 (E_RNA) where: Base-Base interactions energy: -582.051 where: short stacking energy: -241.547 Base-Backbone interact. energy: -1.184 local terms energy: -263.585897 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: -199.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1012.410387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.410387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.072358 (E_RNA) where: Base-Base interactions energy: -557.792 where: short stacking energy: -216.811 Base-Backbone interact. energy: -0.773 local terms energy: -250.507718 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: -203.338 (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: 452 Temperature: 0.900000 Total energy: -1310.250218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.250218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.254049 (E_RNA) where: Base-Base interactions energy: -784.568 where: short stacking energy: -317.751 Base-Backbone interact. energy: 1.950 local terms energy: -320.636056 where: bonds (distance) C4'-P energy: -65.214 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -98.295 Dist. restrs. and SS energy: -206.996 (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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1280.750404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.750404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.425424 (E_RNA) where: Base-Base interactions energy: -752.655 where: short stacking energy: -308.712 Base-Backbone interact. energy: -0.760 local terms energy: -324.010414 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -97.853 Dist. restrs. and SS energy: -203.325 (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: 452 Temperature: 1.000000 Total energy: -1263.991073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.991073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.191073 (E_RNA) where: Base-Base interactions energy: -739.267 where: short stacking energy: -288.043 Base-Backbone interact. energy: -0.659 local terms energy: -315.265288 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -64.761 flat angles C4'-P-C4' energy: -67.097 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1172.616065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.616065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.629045 (E_RNA) where: Base-Base interactions energy: -660.295 where: short stacking energy: -263.511 Base-Backbone interact. energy: -1.521 local terms energy: -303.812730 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -82.829 Dist. restrs. and SS energy: -206.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1157.177105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.177105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.178053 (E_RNA) where: Base-Base interactions energy: -665.038 where: short stacking energy: -274.683 Base-Backbone interact. energy: -1.287 local terms energy: -283.853495 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1106.393383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.393383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.593383 (E_RNA) where: Base-Base interactions energy: -619.217 where: short stacking energy: -260.521 Base-Backbone interact. energy: -2.905 local terms energy: -275.471783 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1106.579777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.579777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.228116 (E_RNA) where: Base-Base interactions energy: -609.306 where: short stacking energy: -236.627 Base-Backbone interact. energy: -1.119 local terms energy: -292.802991 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: -203.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1062.163490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.163490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.034980 (E_RNA) where: Base-Base interactions energy: -600.623 where: short stacking energy: -230.504 Base-Backbone interact. energy: -0.297 local terms energy: -256.114388 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: -205.129 (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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1026.725454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.725454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.575405 (E_RNA) where: Base-Base interactions energy: -560.360 where: short stacking energy: -210.981 Base-Backbone interact. energy: -0.606 local terms energy: -260.609809 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1031.793034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.793034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.439152 (E_RNA) where: Base-Base interactions energy: -570.164 where: short stacking energy: -235.990 Base-Backbone interact. energy: 1.435 local terms energy: -259.710589 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -72.054 Dist. restrs. and SS energy: -203.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1307.718031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.718031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.918031 (E_RNA) where: Base-Base interactions energy: -768.562 where: short stacking energy: -312.922 Base-Backbone interact. energy: -2.447 local terms energy: -327.909270 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -67.328 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -97.768 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1278.022686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.022686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.222686 (E_RNA) where: Base-Base interactions energy: -750.293 where: short stacking energy: -291.612 Base-Backbone interact. energy: -0.983 local terms energy: -317.946622 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -84.307 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1306.254200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.254200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.092111 (E_RNA) where: Base-Base interactions energy: -769.978 where: short stacking energy: -299.183 Base-Backbone interact. energy: -3.007 local terms energy: -328.106811 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -69.098 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -93.189 Dist. restrs. and SS energy: -205.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1142.249438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.249438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.886441 (E_RNA) where: Base-Base interactions energy: -646.350 where: short stacking energy: -265.286 Base-Backbone interact. energy: -0.756 local terms energy: -291.780640 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -82.676 Dist. restrs. and SS energy: -203.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1149.011145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.011145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.445631 (E_RNA) where: Base-Base interactions energy: -654.514 where: short stacking energy: -268.605 Base-Backbone interact. energy: -1.329 local terms energy: -291.602959 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -83.975 Dist. restrs. and SS energy: -201.566 (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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1089.630480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.630480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.458721 (E_RNA) where: Base-Base interactions energy: -603.502 where: short stacking energy: -234.599 Base-Backbone interact. energy: -1.294 local terms energy: -279.662834 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -69.066 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1105.009219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.009219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.816373 (E_RNA) where: Base-Base interactions energy: -631.959 where: short stacking energy: -263.302 Base-Backbone interact. energy: 1.727 local terms energy: -269.584174 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -84.793 Dist. restrs. and SS energy: -205.193 (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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1096.667429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.667429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.155283 (E_RNA) where: Base-Base interactions energy: -605.609 where: short stacking energy: -251.203 Base-Backbone interact. energy: -0.205 local terms energy: -289.340750 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -77.017 Dist. restrs. and SS energy: -201.512 (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: 453 Temperature: 1.300000 Total energy: -1056.390465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.390465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.412778 (E_RNA) where: Base-Base interactions energy: -594.640 where: short stacking energy: -225.438 Base-Backbone interact. energy: -0.930 local terms energy: -253.843322 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -70.413 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1016.698839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.698839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.341953 (E_RNA) where: Base-Base interactions energy: -557.519 where: short stacking energy: -231.068 Base-Backbone interact. energy: 0.398 local terms energy: -256.220923 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: -203.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1308.532393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.532393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.732393 (E_RNA) where: Base-Base interactions energy: -769.311 where: short stacking energy: -304.239 Base-Backbone interact. energy: -2.064 local terms energy: -328.356913 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -92.751 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1281.885292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.885292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.899139 (E_RNA) where: Base-Base interactions energy: -751.304 where: short stacking energy: -306.928 Base-Backbone interact. energy: -0.588 local terms energy: -323.007241 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -61.625 flat angles C4'-P-C4' energy: -74.300 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1284.362895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.362895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.184756 (E_RNA) where: Base-Base interactions energy: -764.831 where: short stacking energy: -291.336 Base-Backbone interact. energy: -2.190 local terms energy: -312.163109 where: bonds (distance) C4'-P energy: -60.120 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: -205.178 (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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1148.755177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.755177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.216820 (E_RNA) where: Base-Base interactions energy: -645.132 where: short stacking energy: -283.272 Base-Backbone interact. energy: -0.718 local terms energy: -303.366697 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -68.412 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -75.815 Dist. restrs. and SS energy: -199.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1154.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.924831 (E_RNA) where: Base-Base interactions energy: -667.964 where: short stacking energy: -273.840 Base-Backbone interact. energy: 0.781 local terms energy: -280.742230 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -80.478 Dist. restrs. and SS energy: -206.997 (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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1114.693939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.693939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.698100 (E_RNA) where: Base-Base interactions energy: -645.180 where: short stacking energy: -266.489 Base-Backbone interact. energy: -0.940 local terms energy: -261.578341 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -78.509 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1132.899816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.899816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.761676 (E_RNA) where: Base-Base interactions energy: -622.784 where: short stacking energy: -241.425 Base-Backbone interact. energy: -0.992 local terms energy: -303.986117 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -84.743 Dist. restrs. and SS energy: -205.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1111.207356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.207356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.527247 (E_RNA) where: Base-Base interactions energy: -617.781 where: short stacking energy: -251.309 Base-Backbone interact. energy: -0.572 local terms energy: -293.174086 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: -199.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1047.358774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.358774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.233350 (E_RNA) where: Base-Base interactions energy: -599.100 where: short stacking energy: -251.880 Base-Backbone interact. energy: 2.585 local terms energy: -245.718299 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: -205.125 (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: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1016.183508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.183508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.855060 (E_RNA) where: Base-Base interactions energy: -571.327 where: short stacking energy: -226.980 Base-Backbone interact. energy: 1.273 local terms energy: -242.801352 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: -203.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1304.982592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.982592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.992394 (E_RNA) where: Base-Base interactions energy: -761.227 where: short stacking energy: -299.470 Base-Backbone interact. energy: -2.914 local terms energy: -333.851289 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -93.416 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1296.503383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.503383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.361392 (E_RNA) where: Base-Base interactions energy: -766.675 where: short stacking energy: -297.660 Base-Backbone interact. energy: -0.573 local terms energy: -324.113427 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -71.139 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: -205.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1265.013504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.013504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.213504 (E_RNA) where: Base-Base interactions energy: -745.614 where: short stacking energy: -312.076 Base-Backbone interact. energy: -1.384 local terms energy: -309.215710 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -94.967 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1183.698122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.698122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.584881 (E_RNA) where: Base-Base interactions energy: -661.420 where: short stacking energy: -291.625 Base-Backbone interact. energy: -0.304 local terms energy: -316.861580 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -93.203 Dist. restrs. and SS energy: -205.113 (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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1137.947286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.947286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.147286 (E_RNA) where: Base-Base interactions energy: -631.030 where: short stacking energy: -249.101 Base-Backbone interact. energy: -1.376 local terms energy: -296.741613 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1132.439873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.439873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.472645 (E_RNA) where: Base-Base interactions energy: -623.933 where: short stacking energy: -262.033 Base-Backbone interact. energy: -0.085 local terms energy: -301.454624 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -74.574 Dist. restrs. and SS energy: -206.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1079.919990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.919990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.765282 (E_RNA) where: Base-Base interactions energy: -603.802 where: short stacking energy: -242.114 Base-Backbone interact. energy: -1.076 local terms energy: -269.887866 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -73.047 Dist. restrs. and SS energy: -205.155 (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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1065.961604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.961604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.771318 (E_RNA) where: Base-Base interactions energy: -615.462 where: short stacking energy: -261.253 Base-Backbone interact. energy: 3.365 local terms energy: -248.673900 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: -205.190 (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: 455 Temperature: 1.300000 Total energy: -1067.620391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.620391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.103952 (E_RNA) where: Base-Base interactions energy: -589.924 where: short stacking energy: -245.673 Base-Backbone interact. energy: -1.945 local terms energy: -274.234778 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -73.037 Dist. restrs. and SS energy: -201.516 (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: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1036.912878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.912878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.074421 (E_RNA) where: Base-Base interactions energy: -583.023 where: short stacking energy: -230.791 Base-Backbone interact. energy: -1.947 local terms energy: -254.103840 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: -197.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1306.627815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.627815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.637861 (E_RNA) where: Base-Base interactions energy: -767.390 where: short stacking energy: -323.347 Base-Backbone interact. energy: -1.618 local terms energy: -330.630756 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -96.914 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. 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: -1299.011236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.011236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.821798 (E_RNA) where: Base-Base interactions energy: -777.977 where: short stacking energy: -304.527 Base-Backbone interact. energy: -0.168 local terms energy: -315.676329 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -69.490 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -87.845 Dist. restrs. and SS energy: -205.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1277.149919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.149919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.150592 (E_RNA) where: Base-Base interactions energy: -743.880 where: short stacking energy: -296.413 Base-Backbone interact. energy: -1.146 local terms energy: -325.124493 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -95.816 Dist. restrs. and SS energy: -206.999 (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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1196.225801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.225801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.039430 (E_RNA) where: Base-Base interactions energy: -687.318 where: short stacking energy: -298.879 Base-Backbone interact. energy: -0.962 local terms energy: -302.759642 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -91.020 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1139.427507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.427507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.446821 (E_RNA) where: Base-Base interactions energy: -659.391 where: short stacking energy: -273.884 Base-Backbone interact. energy: -0.799 local terms energy: -272.257118 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -75.698 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1106.813079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.813079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.013079 (E_RNA) where: Base-Base interactions energy: -632.909 where: short stacking energy: -254.312 Base-Backbone interact. energy: -1.216 local terms energy: -263.887749 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1107.493989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.493989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.515618 (E_RNA) where: Base-Base interactions energy: -614.794 where: short stacking energy: -245.619 Base-Backbone interact. energy: 2.650 local terms energy: -288.372045 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -72.375 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1056.154239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.805135 (E_RNA) where: Base-Base interactions energy: -586.247 where: short stacking energy: -231.704 Base-Backbone interact. energy: -2.961 local terms energy: -263.597654 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: -203.349 (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: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1026.689514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.689514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.544266 (E_RNA) where: Base-Base interactions energy: -576.906 where: short stacking energy: -230.231 Base-Backbone interact. energy: 0.627 local terms energy: -245.264868 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: -205.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1039.540745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.540745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.546745 (E_RNA) where: Base-Base interactions energy: -580.433 where: short stacking energy: -221.231 Base-Backbone interact. energy: 2.165 local terms energy: -254.278472 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1315.525613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.525613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.725613 (E_RNA) where: Base-Base interactions energy: -762.364 where: short stacking energy: -302.118 Base-Backbone interact. energy: -2.350 local terms energy: -342.011528 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -96.394 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1261.863933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.863933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.744247 (E_RNA) where: Base-Base interactions energy: -737.512 where: short stacking energy: -301.100 Base-Backbone interact. energy: -1.852 local terms energy: -317.380886 where: bonds (distance) C4'-P energy: -57.851 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -89.658 Dist. restrs. and SS energy: -205.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1290.485901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.485901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.685901 (E_RNA) where: Base-Base interactions energy: -754.831 where: short stacking energy: -283.083 Base-Backbone interact. energy: -1.917 local terms energy: -324.937992 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -92.191 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1186.380647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.380647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.384426 (E_RNA) where: Base-Base interactions energy: -669.731 where: short stacking energy: -286.196 Base-Backbone interact. energy: -1.706 local terms energy: -307.947394 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -94.523 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1162.256501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.256501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.321559 (E_RNA) where: Base-Base interactions energy: -668.416 where: short stacking energy: -283.425 Base-Backbone interact. energy: 0.270 local terms energy: -287.174997 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: -206.935 (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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1084.505218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.505218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.260476 (E_RNA) where: Base-Base interactions energy: -616.715 where: short stacking energy: -257.719 Base-Backbone interact. energy: -0.929 local terms energy: -263.616058 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: -203.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1068.051719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.051719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.889404 (E_RNA) where: Base-Base interactions energy: -596.848 where: short stacking energy: -230.076 Base-Backbone interact. energy: -0.752 local terms energy: -265.289325 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: -205.162 (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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1066.390783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.390783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.860997 (E_RNA) where: Base-Base interactions energy: -593.093 where: short stacking energy: -248.282 Base-Backbone interact. energy: -0.060 local terms energy: -271.708458 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: -201.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1084.984393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.984393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.940491 (E_RNA) where: Base-Base interactions energy: -621.737 where: short stacking energy: -260.246 Base-Backbone interact. energy: -0.963 local terms energy: -266.241154 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: -196.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1012.796879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.796879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.257227 (E_RNA) where: Base-Base interactions energy: -574.989 where: short stacking energy: -225.385 Base-Backbone interact. energy: 1.358 local terms energy: -237.626699 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: -201.540 (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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1294.561138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.561138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.197753 (E_RNA) where: Base-Base interactions energy: -762.973 where: short stacking energy: -308.345 Base-Backbone interact. energy: 2.263 local terms energy: -330.487399 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -97.284 Dist. restrs. and SS energy: -203.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1268.977735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.977735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.659562 (E_RNA) where: Base-Base interactions energy: -736.777 where: short stacking energy: -300.470 Base-Backbone interact. energy: -1.846 local terms energy: -327.035903 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -73.191 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -86.316 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1278.237423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.237423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.240689 (E_RNA) where: Base-Base interactions energy: -770.476 where: short stacking energy: -309.082 Base-Backbone interact. energy: -1.754 local terms energy: -299.011073 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -65.148 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1172.779538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.779538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.485343 (E_RNA) where: Base-Base interactions energy: -666.372 where: short stacking energy: -280.838 Base-Backbone interact. energy: -0.295 local terms energy: -302.818396 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -67.596 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -80.380 Dist. restrs. and SS energy: -203.294 (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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1160.845023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.845023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.879680 (E_RNA) where: Base-Base interactions energy: -663.017 where: short stacking energy: -261.330 Base-Backbone interact. energy: -0.771 local terms energy: -290.091747 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -76.501 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1113.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.724368 (E_RNA) where: Base-Base interactions energy: -640.764 where: short stacking energy: -254.436 Base-Backbone interact. energy: 0.082 local terms energy: -266.042097 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: -206.987 (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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1089.495277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.495277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.322505 (E_RNA) where: Base-Base interactions energy: -611.323 where: short stacking energy: -253.213 Base-Backbone interact. energy: 0.900 local terms energy: -273.899357 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: -205.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1054.023860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.023860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.902752 (E_RNA) where: Base-Base interactions energy: -570.377 where: short stacking energy: -230.999 Base-Backbone interact. energy: 1.389 local terms energy: -279.914737 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -47.895 tors. eta vs tors. theta energy: -63.144 Dist. restrs. and SS energy: -205.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1037.234129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.234129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.125841 (E_RNA) where: Base-Base interactions energy: -594.289 where: short stacking energy: -242.481 Base-Backbone interact. energy: -0.819 local terms energy: -248.017648 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: -194.108 (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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1010.697986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.697986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.237844 (E_RNA) where: Base-Base interactions energy: -570.232 where: short stacking energy: -223.715 Base-Backbone interact. energy: -0.346 local terms energy: -238.659982 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: -201.460 (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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1301.628519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.628519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.828519 (E_RNA) where: Base-Base interactions energy: -762.163 where: short stacking energy: -305.911 Base-Backbone interact. energy: -1.774 local terms energy: -328.892111 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -72.472 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -90.883 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1312.272291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.272291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.278838 (E_RNA) where: Base-Base interactions energy: -766.150 where: short stacking energy: -298.154 Base-Backbone interact. energy: -4.954 local terms energy: -334.174586 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -93.772 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1275.192196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.192196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.043433 (E_RNA) where: Base-Base interactions energy: -760.390 where: short stacking energy: -305.808 Base-Backbone interact. energy: 0.378 local terms energy: -310.031325 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -86.053 Dist. restrs. and SS energy: -205.149 (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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1186.024534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.024534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.058739 (E_RNA) where: Base-Base interactions energy: -678.453 where: short stacking energy: -285.559 Base-Backbone interact. energy: -1.298 local terms energy: -299.307892 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: -206.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1157.968705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.968705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.168705 (E_RNA) where: Base-Base interactions energy: -647.589 where: short stacking energy: -267.122 Base-Backbone interact. energy: 0.133 local terms energy: -301.713394 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -83.790 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1102.193496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.193496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.062545 (E_RNA) where: Base-Base interactions energy: -626.558 where: short stacking energy: -247.911 Base-Backbone interact. energy: -0.689 local terms energy: -269.815427 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: -205.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1099.720679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.720679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.579196 (E_RNA) where: Base-Base interactions energy: -616.832 where: short stacking energy: -243.531 Base-Backbone interact. energy: -0.345 local terms energy: -277.402086 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: -205.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1076.893443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.893443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.938642 (E_RNA) where: Base-Base interactions energy: -602.785 where: short stacking energy: -240.005 Base-Backbone interact. energy: -2.421 local terms energy: -264.732398 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: -206.955 (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: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1028.672659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.672659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.137189 (E_RNA) where: Base-Base interactions energy: -581.219 where: short stacking energy: -234.957 Base-Backbone interact. energy: 1.457 local terms energy: -247.374720 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: -201.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1021.595142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.595142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.408500 (E_RNA) where: Base-Base interactions energy: -558.059 where: short stacking energy: -210.451 Base-Backbone interact. energy: -0.679 local terms energy: -257.671041 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: -205.187 (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: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1292.388498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.388498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.431400 (E_RNA) where: Base-Base interactions energy: -770.998 where: short stacking energy: -310.433 Base-Backbone interact. energy: -1.025 local terms energy: -313.408873 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -92.433 Dist. restrs. and SS energy: -206.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1297.158488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.158488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.915627 (E_RNA) where: Base-Base interactions energy: -766.535 where: short stacking energy: -302.831 Base-Backbone interact. energy: -3.842 local terms energy: -323.538872 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -94.042 Dist. restrs. and SS energy: -203.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1260.207922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.207922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.226068 (E_RNA) where: Base-Base interactions energy: -728.962 where: short stacking energy: -300.534 Base-Backbone interact. energy: -0.450 local terms energy: -323.813979 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -90.907 Dist. restrs. and SS energy: -206.982 (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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1172.784102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.784102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.805965 (E_RNA) where: Base-Base interactions energy: -658.961 where: short stacking energy: -274.212 Base-Backbone interact. energy: -1.414 local terms energy: -305.431355 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: -206.978 (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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1173.725700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.725700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.925700 (E_RNA) where: Base-Base interactions energy: -662.280 where: short stacking energy: -287.930 Base-Backbone interact. energy: -1.476 local terms energy: -301.170377 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -65.550 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -88.713 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1130.673348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.673348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.694849 (E_RNA) where: Base-Base interactions energy: -634.716 where: short stacking energy: -257.318 Base-Backbone interact. energy: -1.488 local terms energy: -287.491229 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: -206.978 (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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1112.165674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.165674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.183952 (E_RNA) where: Base-Base interactions energy: -619.556 where: short stacking energy: -242.945 Base-Backbone interact. energy: 0.288 local terms energy: -285.916923 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: -206.982 (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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1057.920355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.920355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.756589 (E_RNA) where: Base-Base interactions energy: -586.372 where: short stacking energy: -227.283 Base-Backbone interact. energy: -0.557 local terms energy: -265.828577 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: -205.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1047.989484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.989484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.368466 (E_RNA) where: Base-Base interactions energy: -577.654 where: short stacking energy: -231.800 Base-Backbone interact. energy: 2.192 local terms energy: -272.907097 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: -199.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1028.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.747183 (E_RNA) where: Base-Base interactions energy: -570.239 where: short stacking energy: -234.928 Base-Backbone interact. energy: 1.367 local terms energy: -252.875049 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: -206.984 (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: 461 Temperature: 0.900000 Total energy: -1305.149587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.149587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.155074 (E_RNA) where: Base-Base interactions energy: -763.321 where: short stacking energy: -315.161 Base-Backbone interact. energy: -1.258 local terms energy: -333.575705 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -64.137 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -98.968 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1304.787672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.787672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.804086 (E_RNA) where: Base-Base interactions energy: -771.264 where: short stacking energy: -301.328 Base-Backbone interact. energy: 0.773 local terms energy: -327.312722 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -86.767 Dist. restrs. and SS energy: -206.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1274.607664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.607664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.614720 (E_RNA) where: Base-Base interactions energy: -740.976 where: short stacking energy: -307.860 Base-Backbone interact. energy: -1.021 local terms energy: -325.618001 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -95.766 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1197.766344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.766344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.450982 (E_RNA) where: Base-Base interactions energy: -694.656 where: short stacking energy: -300.416 Base-Backbone interact. energy: -0.078 local terms energy: -299.717257 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -89.044 Dist. restrs. and SS energy: -203.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1182.129501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.129501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.997183 (E_RNA) where: Base-Base interactions energy: -676.672 where: short stacking energy: -265.726 Base-Backbone interact. energy: -0.827 local terms energy: -299.497689 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: -205.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1111.090853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.090853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.800407 (E_RNA) where: Base-Base interactions energy: -636.917 where: short stacking energy: -247.682 Base-Backbone interact. energy: -0.186 local terms energy: -270.697336 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -59.766 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: -203.290 (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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1086.614943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.614943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.474230 (E_RNA) where: Base-Base interactions energy: -586.232 where: short stacking energy: -242.686 Base-Backbone interact. energy: -0.355 local terms energy: -294.886835 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -74.048 Dist. restrs. and SS energy: -205.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1060.446831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.446831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.059618 (E_RNA) where: Base-Base interactions energy: -611.030 where: short stacking energy: -234.890 Base-Backbone interact. energy: -0.540 local terms energy: -245.489250 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: -203.387 (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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1047.717098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.717098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.909614 (E_RNA) where: Base-Base interactions energy: -569.194 where: short stacking energy: -229.430 Base-Backbone interact. energy: -1.118 local terms energy: -279.597151 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: -197.807 (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: 461 Temperature: 1.350000 Total energy: -1017.186060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.186060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.197851 (E_RNA) where: Base-Base interactions energy: -580.123 where: short stacking energy: -231.155 Base-Backbone interact. energy: -0.304 local terms energy: -240.771304 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: -195.988 (S_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: 462 Temperature: 0.900000 Total energy: -1315.143524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.143524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.630778 (E_RNA) where: Base-Base interactions energy: -771.899 where: short stacking energy: -319.109 Base-Backbone interact. energy: -1.001 local terms energy: -340.731073 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -69.699 flat angles P-C4'-P energy: -48.293 tors. eta vs tors. theta energy: -98.000 Dist. restrs. and SS energy: -201.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1288.141979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.141979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.161158 (E_RNA) where: Base-Base interactions energy: -755.444 where: short stacking energy: -306.922 Base-Backbone interact. energy: -1.709 local terms energy: -324.008887 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -93.698 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1255.384353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.384353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.232458 (E_RNA) where: Base-Base interactions energy: -719.416 where: short stacking energy: -283.820 Base-Backbone interact. energy: -2.356 local terms energy: -328.459719 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -72.240 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -89.632 Dist. restrs. and SS energy: -205.152 (S_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: 462 Temperature: 1.050000 Total energy: -1181.145937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.145937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.821144 (E_RNA) where: Base-Base interactions energy: -688.678 where: short stacking energy: -283.746 Base-Backbone interact. energy: -2.298 local terms energy: -286.844306 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: -203.325 (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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1182.765590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.765590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.815848 (E_RNA) where: Base-Base interactions energy: -652.219 where: short stacking energy: -276.236 Base-Backbone interact. energy: -1.834 local terms energy: -321.763227 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -93.783 Dist. restrs. and SS energy: -206.950 (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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1140.925413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.925413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.125413 (E_RNA) where: Base-Base interactions energy: -660.289 where: short stacking energy: -277.136 Base-Backbone interact. energy: 0.131 local terms energy: -271.967018 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -72.702 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1127.300395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.300395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.327616 (E_RNA) where: Base-Base interactions energy: -631.499 where: short stacking energy: -260.462 Base-Backbone interact. energy: -0.274 local terms energy: -288.554957 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -80.283 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1048.153558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.153558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.432784 (E_RNA) where: Base-Base interactions energy: -586.212 where: short stacking energy: -217.288 Base-Backbone interact. energy: -0.525 local terms energy: -261.695855 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: -199.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1036.572618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.572618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.332661 (E_RNA) where: Base-Base interactions energy: -603.044 where: short stacking energy: -255.099 Base-Backbone interact. energy: 0.147 local terms energy: -230.436071 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: -203.240 (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: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1009.436988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.436988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.275583 (E_RNA) where: Base-Base interactions energy: -551.925 where: short stacking energy: -206.780 Base-Backbone interact. energy: 0.063 local terms energy: -252.413276 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1303.407736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.407736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.213258 (E_RNA) where: Base-Base interactions energy: -771.797 where: short stacking energy: -317.724 Base-Backbone interact. energy: -1.826 local terms energy: -324.589809 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -61.912 flat angles C4'-P-C4' energy: -70.922 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -96.310 Dist. restrs. and SS energy: -205.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1292.543546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.543546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.743546 (E_RNA) where: Base-Base interactions energy: -760.751 where: short stacking energy: -298.476 Base-Backbone interact. energy: -2.078 local terms energy: -320.915154 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -87.792 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1256.039610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.039610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.063892 (E_RNA) where: Base-Base interactions energy: -742.218 where: short stacking energy: -300.544 Base-Backbone interact. energy: 1.582 local terms energy: -308.428205 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -67.009 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -86.628 Dist. restrs. and SS energy: -206.976 (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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1193.903519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.903519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.577990 (E_RNA) where: Base-Base interactions energy: -670.551 where: short stacking energy: -292.427 Base-Backbone interact. energy: -0.884 local terms energy: -319.142806 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -90.450 Dist. restrs. and SS energy: -203.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1169.341635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.341635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.541635 (E_RNA) where: Base-Base interactions energy: -650.756 where: short stacking energy: -280.227 Base-Backbone interact. energy: -0.752 local terms energy: -309.033597 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -83.322 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1114.711456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.711456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.726156 (E_RNA) where: Base-Base interactions energy: -637.055 where: short stacking energy: -267.427 Base-Backbone interact. energy: -1.036 local terms energy: -269.635776 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1101.410118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.410118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.269093 (E_RNA) where: Base-Base interactions energy: -629.479 where: short stacking energy: -271.239 Base-Backbone interact. energy: -0.561 local terms energy: -266.228995 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: -205.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1058.088923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.088923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.288923 (E_RNA) where: Base-Base interactions energy: -590.256 where: short stacking energy: -222.007 Base-Backbone interact. energy: -0.709 local terms energy: -258.324334 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1041.818980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.818980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.632678 (E_RNA) where: Base-Base interactions energy: -577.897 where: short stacking energy: -219.733 Base-Backbone interact. energy: 2.160 local terms energy: -260.895407 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: -205.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1021.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.008007 (E_RNA) where: Base-Base interactions energy: -550.720 where: short stacking energy: -210.898 Base-Backbone interact. energy: 4.166 local terms energy: -275.454553 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: -199.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1328.135337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.135337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.335337 (E_RNA) where: Base-Base interactions energy: -779.427 where: short stacking energy: -299.214 Base-Backbone interact. energy: -0.951 local terms energy: -338.957663 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -68.890 flat angles C4'-P-C4' energy: -69.929 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -90.321 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1278.533456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.533456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.733456 (E_RNA) where: Base-Base interactions energy: -741.046 where: short stacking energy: -296.390 Base-Backbone interact. energy: -1.267 local terms energy: -327.420486 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1269.591898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.591898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.422363 (E_RNA) where: Base-Base interactions energy: -763.442 where: short stacking energy: -304.592 Base-Backbone interact. energy: -0.967 local terms energy: -300.013014 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -91.842 Dist. restrs. and SS energy: -205.170 (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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1207.782688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.782688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.982688 (E_RNA) where: Base-Base interactions energy: -694.434 where: short stacking energy: -289.723 Base-Backbone interact. energy: -1.280 local terms energy: -303.268206 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -63.160 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1144.789628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.789628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.790362 (E_RNA) where: Base-Base interactions energy: -646.615 where: short stacking energy: -275.751 Base-Backbone interact. energy: -1.214 local terms energy: -289.960977 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -82.973 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1136.680156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.680156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.682489 (E_RNA) where: Base-Base interactions energy: -635.009 where: short stacking energy: -267.406 Base-Backbone interact. energy: 1.909 local terms energy: -296.581553 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -66.543 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1111.184690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.184690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.815315 (E_RNA) where: Base-Base interactions energy: -634.484 where: short stacking energy: -245.467 Base-Backbone interact. energy: -1.966 local terms energy: -271.365467 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -73.378 Dist. restrs. and SS energy: -203.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1052.187976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.187976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.842668 (E_RNA) where: Base-Base interactions energy: -571.846 where: short stacking energy: -228.788 Base-Backbone interact. energy: -0.772 local terms energy: -276.224824 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -68.433 Dist. restrs. and SS energy: -203.345 (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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1027.973473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.973473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.605914 (E_RNA) where: Base-Base interactions energy: -583.503 where: short stacking energy: -238.902 Base-Backbone interact. energy: -0.878 local terms energy: -240.224322 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: -203.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1006.328492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.328492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.712521 (E_RNA) where: Base-Base interactions energy: -582.772 where: short stacking energy: -237.241 Base-Backbone interact. energy: 0.041 local terms energy: -223.981502 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: -199.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1297.923395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.923395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.929545 (E_RNA) where: Base-Base interactions energy: -777.532 where: short stacking energy: -305.007 Base-Backbone interact. energy: 0.963 local terms energy: -314.359689 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -46.857 tors. eta vs tors. theta energy: -85.702 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1285.358055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.358055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.059360 (E_RNA) where: Base-Base interactions energy: -752.685 where: short stacking energy: -305.398 Base-Backbone interact. energy: -0.750 local terms energy: -328.624553 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -93.235 Dist. restrs. and SS energy: -203.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1261.003803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.003803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.568690 (E_RNA) where: Base-Base interactions energy: -752.876 where: short stacking energy: -306.468 Base-Backbone interact. energy: -0.398 local terms energy: -306.293874 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -89.011 Dist. restrs. and SS energy: -201.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1173.120778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.120778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.790589 (E_RNA) where: Base-Base interactions energy: -674.863 where: short stacking energy: -280.273 Base-Backbone interact. energy: -1.256 local terms energy: -293.671847 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -81.935 Dist. restrs. and SS energy: -203.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1155.361600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.361600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.366513 (E_RNA) where: Base-Base interactions energy: -653.939 where: short stacking energy: -275.875 Base-Backbone interact. energy: -2.608 local terms energy: -291.819661 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1137.147459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.147459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.152883 (E_RNA) where: Base-Base interactions energy: -639.605 where: short stacking energy: -262.905 Base-Backbone interact. energy: -2.211 local terms energy: -288.336972 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -79.809 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1149.527998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.527998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.551443 (E_RNA) where: Base-Base interactions energy: -649.759 where: short stacking energy: -255.591 Base-Backbone interact. energy: -1.550 local terms energy: -291.242876 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -78.197 Dist. restrs. and SS energy: -206.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1056.049851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.049851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.494480 (E_RNA) where: Base-Base interactions energy: -590.219 where: short stacking energy: -248.988 Base-Backbone interact. energy: -1.303 local terms energy: -262.972935 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: -201.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1050.283956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.283956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.789443 (E_RNA) where: Base-Base interactions energy: -590.032 where: short stacking energy: -229.817 Base-Backbone interact. energy: -0.168 local terms energy: -258.589695 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: -201.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -995.704813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.704813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.258078 (E_RNA) where: Base-Base interactions energy: -568.134 where: short stacking energy: -228.541 Base-Backbone interact. energy: 2.951 local terms energy: -229.075442 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -63.527 Dist. restrs. and SS energy: -201.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1316.507731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.507731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.707731 (E_RNA) where: Base-Base interactions energy: -792.330 where: short stacking energy: -320.110 Base-Backbone interact. energy: -1.286 local terms energy: -314.091927 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -88.172 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1291.862237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.862237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.691848 (E_RNA) where: Base-Base interactions energy: -752.518 where: short stacking energy: -309.926 Base-Backbone interact. energy: -1.338 local terms energy: -332.836188 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -51.740 tors. eta vs tors. theta energy: -97.698 Dist. restrs. and SS energy: -205.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1251.824330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.824330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.682351 (E_RNA) where: Base-Base interactions energy: -740.560 where: short stacking energy: -290.964 Base-Backbone interact. energy: 1.881 local terms energy: -308.003835 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: -205.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1190.713588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.713588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.913588 (E_RNA) where: Base-Base interactions energy: -690.935 where: short stacking energy: -288.085 Base-Backbone interact. energy: -0.311 local terms energy: -290.667558 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -82.694 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1159.688778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.688778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.735854 (E_RNA) where: Base-Base interactions energy: -653.343 where: short stacking energy: -263.078 Base-Backbone interact. energy: -0.665 local terms energy: -298.727167 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -67.872 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -78.789 Dist. restrs. and SS energy: -206.953 (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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1112.110795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.110795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.130290 (E_RNA) where: Base-Base interactions energy: -624.784 where: short stacking energy: -258.674 Base-Backbone interact. energy: -1.173 local terms energy: -279.172960 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -77.557 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1107.972668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.972668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.078207 (E_RNA) where: Base-Base interactions energy: -622.818 where: short stacking energy: -253.526 Base-Backbone interact. energy: -0.474 local terms energy: -286.786125 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -81.573 Dist. restrs. and SS energy: -197.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1059.118070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.118070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.780391 (E_RNA) where: Base-Base interactions energy: -568.127 where: short stacking energy: -238.238 Base-Backbone interact. energy: 0.165 local terms energy: -287.819029 where: bonds (distance) C4'-P energy: -65.533 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: -203.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1030.746930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.746930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.979850 (E_RNA) where: Base-Base interactions energy: -564.232 where: short stacking energy: -219.513 Base-Backbone interact. energy: -0.227 local terms energy: -259.520279 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: -206.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1008.929765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.929765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.650858 (E_RNA) where: Base-Base interactions energy: -565.155 where: short stacking energy: -230.223 Base-Backbone interact. energy: -1.062 local terms energy: -239.433924 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: -203.279 (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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1324.452415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.452415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.491046 (E_RNA) where: Base-Base interactions energy: -803.837 where: short stacking energy: -319.119 Base-Backbone interact. energy: -2.048 local terms energy: -311.606038 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -92.677 Dist. restrs. and SS energy: -206.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1314.281190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.281190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.327096 (E_RNA) where: Base-Base interactions energy: -780.820 where: short stacking energy: -313.826 Base-Backbone interact. energy: 1.132 local terms energy: -327.638777 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -90.143 Dist. restrs. and SS energy: -206.954 (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: 467 Temperature: 1.000000 Total energy: -1263.652305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.652305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.502616 (E_RNA) where: Base-Base interactions energy: -754.261 where: short stacking energy: -304.357 Base-Backbone interact. energy: -2.201 local terms energy: -302.040327 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -91.780 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1183.638122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.638122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.838122 (E_RNA) where: Base-Base interactions energy: -667.397 where: short stacking energy: -277.179 Base-Backbone interact. energy: -1.799 local terms energy: -305.641885 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -89.214 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1167.950115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.968353 (E_RNA) where: Base-Base interactions energy: -647.848 where: short stacking energy: -269.449 Base-Backbone interact. energy: -1.304 local terms energy: -311.816690 where: bonds (distance) C4'-P energy: -60.524 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -87.904 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1099.272338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.272338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.472338 (E_RNA) where: Base-Base interactions energy: -613.535 where: short stacking energy: -261.025 Base-Backbone interact. energy: 0.318 local terms energy: -277.255546 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -77.938 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1081.579245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.579245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.203912 (E_RNA) where: Base-Base interactions energy: -609.990 where: short stacking energy: -250.062 Base-Backbone interact. energy: -0.398 local terms energy: -267.816006 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: -203.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1062.736075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.736075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.936075 (E_RNA) where: Base-Base interactions energy: -592.953 where: short stacking energy: -235.692 Base-Backbone interact. energy: -0.388 local terms energy: -260.594676 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1000.919204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.919204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.941693 (E_RNA) where: Base-Base interactions energy: -573.625 where: short stacking energy: -222.283 Base-Backbone interact. energy: 1.809 local terms energy: -222.125311 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: -206.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1016.269243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.269243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.758035 (E_RNA) where: Base-Base interactions energy: -569.154 where: short stacking energy: -216.147 Base-Backbone interact. energy: -0.869 local terms energy: -244.735226 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: -201.511 (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: 468 Temperature: 0.900000 Total energy: -1322.859084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.859084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.059084 (E_RNA) where: Base-Base interactions energy: -798.558 where: short stacking energy: -315.187 Base-Backbone interact. energy: -3.053 local terms energy: -312.447824 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -90.686 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1277.348864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.348864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.548864 (E_RNA) where: Base-Base interactions energy: -754.109 where: short stacking energy: -284.042 Base-Backbone interact. energy: -1.827 local terms energy: -312.612590 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -84.363 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1260.983994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.983994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.007564 (E_RNA) where: Base-Base interactions energy: -728.023 where: short stacking energy: -302.673 Base-Backbone interact. energy: -0.921 local terms energy: -325.062908 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -48.833 tors. eta vs tors. theta energy: -97.062 Dist. restrs. and SS energy: -206.976 (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: 468 Temperature: 1.050000 Total energy: -1201.979773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.979773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.848303 (E_RNA) where: Base-Base interactions energy: -677.014 where: short stacking energy: -278.707 Base-Backbone interact. energy: -2.588 local terms energy: -317.246089 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -87.088 Dist. restrs. and SS energy: -205.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1164.190934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.190934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.102857 (E_RNA) where: Base-Base interactions energy: -665.590 where: short stacking energy: -278.441 Base-Backbone interact. energy: 2.624 local terms energy: -296.136500 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -79.781 Dist. restrs. and SS energy: -205.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1110.191078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.191078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.047501 (E_RNA) where: Base-Base interactions energy: -627.769 where: short stacking energy: -256.635 Base-Backbone interact. energy: -1.706 local terms energy: -275.572145 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -79.156 Dist. restrs. and SS energy: -205.144 (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: 468 Temperature: 1.200000 Total energy: -1052.054619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.054619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.733788 (E_RNA) where: Base-Base interactions energy: -582.785 where: short stacking energy: -229.390 Base-Backbone interact. energy: -2.869 local terms energy: -263.079352 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: -203.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1055.829733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.829733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.693841 (E_RNA) where: Base-Base interactions energy: -582.597 where: short stacking energy: -230.580 Base-Backbone interact. energy: -2.386 local terms energy: -265.710093 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1012.238785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.238785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.884425 (E_RNA) where: Base-Base interactions energy: -575.207 where: short stacking energy: -222.490 Base-Backbone interact. energy: -2.162 local terms energy: -231.515332 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: -203.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -975.621190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.621190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.444244 (E_RNA) where: Base-Base interactions energy: -525.985 where: short stacking energy: -208.244 Base-Backbone interact. energy: -1.339 local terms energy: -243.119947 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: -205.177 (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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1342.299787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.299787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.348630 (E_RNA) where: Base-Base interactions energy: -798.035 where: short stacking energy: -306.366 Base-Backbone interact. energy: -1.699 local terms energy: -335.614798 where: bonds (distance) C4'-P energy: -61.280 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -90.959 Dist. restrs. and SS energy: -206.951 (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: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1275.640312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.640312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.840312 (E_RNA) where: Base-Base interactions energy: -761.473 where: short stacking energy: -285.936 Base-Backbone interact. energy: -0.078 local terms energy: -305.289180 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1264.064937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.064937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.264937 (E_RNA) where: Base-Base interactions energy: -742.993 where: short stacking energy: -301.985 Base-Backbone interact. energy: -2.062 local terms energy: -310.209345 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -93.995 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1202.237744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.237744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.095053 (E_RNA) where: Base-Base interactions energy: -679.733 where: short stacking energy: -292.837 Base-Backbone interact. energy: -0.502 local terms energy: -316.859700 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -89.593 Dist. restrs. and SS energy: -205.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1163.056654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.056654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.090119 (E_RNA) where: Base-Base interactions energy: -648.922 where: short stacking energy: -263.265 Base-Backbone interact. energy: -0.515 local terms energy: -306.653185 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: -206.967 (S_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: 469 Temperature: 1.150000 Total energy: -1091.559672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.559672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.437295 (E_RNA) where: Base-Base interactions energy: -601.902 where: short stacking energy: -268.298 Base-Backbone interact. energy: -0.712 local terms energy: -283.822597 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -77.492 Dist. restrs. and SS energy: -205.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1066.660200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.660200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.860200 (E_RNA) where: Base-Base interactions energy: -580.043 where: short stacking energy: -235.490 Base-Backbone interact. energy: -0.103 local terms energy: -277.714126 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1027.288770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.288770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.132028 (E_RNA) where: Base-Base interactions energy: -559.117 where: short stacking energy: -228.340 Base-Backbone interact. energy: -1.575 local terms energy: -261.440140 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: -205.157 (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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1048.210282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.210282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.069283 (E_RNA) where: Base-Base interactions energy: -597.823 where: short stacking energy: -234.772 Base-Backbone interact. energy: 1.514 local terms energy: -246.759953 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: -205.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1002.547870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.547870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.553522 (E_RNA) where: Base-Base interactions energy: -548.866 where: short stacking energy: -193.624 Base-Backbone interact. energy: -0.950 local terms energy: -245.737665 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1307.329136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.350313 (E_RNA) where: Base-Base interactions energy: -764.828 where: short stacking energy: -302.410 Base-Backbone interact. energy: -2.494 local terms energy: -333.027763 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -94.829 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1313.478626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.478626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.678626 (E_RNA) where: Base-Base interactions energy: -782.111 where: short stacking energy: -309.443 Base-Backbone interact. energy: -1.798 local terms energy: -320.769828 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -51.703 tors. eta vs tors. theta energy: -90.085 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1269.753243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.753243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.771191 (E_RNA) where: Base-Base interactions energy: -742.909 where: short stacking energy: -310.984 Base-Backbone interact. energy: -1.569 local terms energy: -318.292897 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -68.469 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -99.081 Dist. restrs. and SS energy: -206.982 (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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1176.392691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.392691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.407362 (E_RNA) where: Base-Base interactions energy: -675.199 where: short stacking energy: -271.471 Base-Backbone interact. energy: -0.893 local terms energy: -293.315920 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: -206.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1157.440154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.440154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.316240 (E_RNA) where: Base-Base interactions energy: -639.282 where: short stacking energy: -264.161 Base-Backbone interact. energy: -3.381 local terms energy: -309.653573 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -85.344 Dist. restrs. and SS energy: -205.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1075.873015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.873015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.725709 (E_RNA) where: Base-Base interactions energy: -600.502 where: short stacking energy: -232.961 Base-Backbone interact. energy: -1.252 local terms energy: -268.971590 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: -205.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1090.054314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.054314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.102591 (E_RNA) where: Base-Base interactions energy: -608.411 where: short stacking energy: -246.954 Base-Backbone interact. energy: -1.017 local terms energy: -273.674401 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: -206.952 (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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1045.326976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.326976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.012091 (E_RNA) where: Base-Base interactions energy: -589.122 where: short stacking energy: -230.351 Base-Backbone interact. energy: -1.571 local terms energy: -251.319301 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: -203.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1034.013395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.013395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.043117 (E_RNA) where: Base-Base interactions energy: -568.603 where: short stacking energy: -227.059 Base-Backbone interact. energy: 1.679 local terms energy: -260.119039 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: -206.970 (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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1013.057725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.057725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.149011 (E_RNA) where: Base-Base interactions energy: -584.125 where: short stacking energy: -230.898 Base-Backbone interact. energy: -0.929 local terms energy: -232.094421 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: -195.909 (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: 471 Temperature: 0.900000 Total energy: -1297.629450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.629450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.633528 (E_RNA) where: Base-Base interactions energy: -774.542 where: short stacking energy: -311.346 Base-Backbone interact. energy: -1.270 local terms energy: -314.822079 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -86.937 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1300.315720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.315720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.366521 (E_RNA) where: Base-Base interactions energy: -760.331 where: short stacking energy: -297.500 Base-Backbone interact. energy: -1.969 local terms energy: -331.066556 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -89.454 Dist. restrs. and SS energy: -206.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1268.881887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.881887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.381764 (E_RNA) where: Base-Base interactions energy: -729.463 where: short stacking energy: -298.068 Base-Backbone interact. energy: -2.025 local terms energy: -335.894333 where: bonds (distance) C4'-P energy: -64.364 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -97.633 Dist. restrs. and SS energy: -201.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1202.397640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.397640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.240395 (E_RNA) where: Base-Base interactions energy: -687.276 where: short stacking energy: -276.027 Base-Backbone interact. energy: -0.078 local terms energy: -309.886360 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1152.719968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.719968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.731393 (E_RNA) where: Base-Base interactions energy: -650.417 where: short stacking energy: -268.532 Base-Backbone interact. energy: -0.987 local terms energy: -294.326993 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -50.425 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1106.434611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.434611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.295333 (E_RNA) where: Base-Base interactions energy: -622.448 where: short stacking energy: -249.831 Base-Backbone interact. energy: -0.459 local terms energy: -278.388294 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -79.277 Dist. restrs. and SS energy: -205.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1050.201799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.201799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.401799 (E_RNA) where: Base-Base interactions energy: -581.802 where: short stacking energy: -230.667 Base-Backbone interact. energy: 1.019 local terms energy: -260.618315 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1031.407647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.407647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.014401 (E_RNA) where: Base-Base interactions energy: -567.383 where: short stacking energy: -226.071 Base-Backbone interact. energy: -1.536 local terms energy: -259.095238 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: -203.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1043.409520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.409520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.255772 (E_RNA) where: Base-Base interactions energy: -591.341 where: short stacking energy: -231.163 Base-Backbone interact. energy: 0.630 local terms energy: -247.544178 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: -205.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1015.625352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.625352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.266988 (E_RNA) where: Base-Base interactions energy: -569.543 where: short stacking energy: -235.767 Base-Backbone interact. energy: -0.385 local terms energy: -242.339393 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: -203.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1315.588434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.588434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.445061 (E_RNA) where: Base-Base interactions energy: -768.996 where: short stacking energy: -291.582 Base-Backbone interact. energy: -1.850 local terms energy: -339.598219 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -93.547 Dist. restrs. and SS energy: -205.143 (S_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: 472 Temperature: 0.950000 Total energy: -1284.009389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.009389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.837823 (E_RNA) where: Base-Base interactions energy: -755.854 where: short stacking energy: -292.617 Base-Backbone interact. energy: -2.408 local terms energy: -320.575567 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -92.166 Dist. restrs. and SS energy: -205.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1248.020536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.020536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.055801 (E_RNA) where: Base-Base interactions energy: -729.586 where: short stacking energy: -288.902 Base-Backbone interact. energy: 5.229 local terms energy: -316.698464 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -86.558 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1175.508768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.508768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.708768 (E_RNA) where: Base-Base interactions energy: -681.404 where: short stacking energy: -284.336 Base-Backbone interact. energy: -2.016 local terms energy: -283.288642 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1148.730631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.730631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.580647 (E_RNA) where: Base-Base interactions energy: -661.861 where: short stacking energy: -279.391 Base-Backbone interact. energy: -0.670 local terms energy: -281.050284 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -76.975 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1115.550286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.550286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.572280 (E_RNA) where: Base-Base interactions energy: -623.525 where: short stacking energy: -245.541 Base-Backbone interact. energy: -0.440 local terms energy: -284.606876 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: -206.978 (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: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1075.471645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.471645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.042399 (E_RNA) where: Base-Base interactions energy: -588.907 where: short stacking energy: -253.887 Base-Backbone interact. energy: -0.746 local terms energy: -284.389481 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -65.952 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: -201.429 (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: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1057.268500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.268500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.110192 (E_RNA) where: Base-Base interactions energy: -596.586 where: short stacking energy: -232.253 Base-Backbone interact. energy: -0.097 local terms energy: -255.427153 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: -205.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1016.814386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.814386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.456780 (E_RNA) where: Base-Base interactions energy: -561.252 where: short stacking energy: -230.414 Base-Backbone interact. energy: -0.873 local terms energy: -251.331973 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: -203.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1002.229040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.229040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.041129 (E_RNA) where: Base-Base interactions energy: -539.410 where: short stacking energy: -209.549 Base-Backbone interact. energy: 0.447 local terms energy: -258.078614 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -205.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1334.264325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.264325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.464325 (E_RNA) where: Base-Base interactions energy: -800.719 where: short stacking energy: -319.367 Base-Backbone interact. energy: -1.339 local terms energy: -323.406145 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1281.089335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.089335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.095446 (E_RNA) where: Base-Base interactions energy: -757.165 where: short stacking energy: -295.356 Base-Backbone interact. energy: -1.220 local terms energy: -315.710940 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -84.226 Dist. restrs. and SS energy: -206.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1252.381867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.381867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.229680 (E_RNA) where: Base-Base interactions energy: -746.081 where: short stacking energy: -294.809 Base-Backbone interact. energy: 4.552 local terms energy: -305.700521 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -90.369 Dist. restrs. and SS energy: -205.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1182.607648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.607648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.450197 (E_RNA) where: Base-Base interactions energy: -698.679 where: short stacking energy: -299.292 Base-Backbone interact. energy: -0.655 local terms energy: -278.117074 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -81.978 Dist. restrs. and SS energy: -205.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1129.716425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.716425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.380490 (E_RNA) where: Base-Base interactions energy: -641.215 where: short stacking energy: -257.590 Base-Backbone interact. energy: -0.537 local terms energy: -284.628227 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -75.144 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1128.350134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.350134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.023656 (E_RNA) where: Base-Base interactions energy: -651.333 where: short stacking energy: -276.256 Base-Backbone interact. energy: -0.230 local terms energy: -277.460282 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: -199.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1064.708042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.708042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.606499 (E_RNA) where: Base-Base interactions energy: -606.648 where: short stacking energy: -256.238 Base-Backbone interact. energy: -0.503 local terms energy: -252.456154 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: -205.102 (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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1040.640859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.640859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.758275 (E_RNA) where: Base-Base interactions energy: -572.981 where: short stacking energy: -235.606 Base-Backbone interact. energy: -2.222 local terms energy: -267.554939 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -66.258 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -65.837 Dist. restrs. and SS energy: -197.883 (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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1045.308315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.308315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.982921 (E_RNA) where: Base-Base interactions energy: -579.932 where: short stacking energy: -228.629 Base-Backbone interact. energy: -0.948 local terms energy: -261.102281 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: -203.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1009.335470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.335470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.817833 (E_RNA) where: Base-Base interactions energy: -560.559 where: short stacking energy: -214.295 Base-Backbone interact. energy: 1.163 local terms energy: -248.422012 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: -201.518 (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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1311.656188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.656188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.495166 (E_RNA) where: Base-Base interactions energy: -795.902 where: short stacking energy: -297.846 Base-Backbone interact. energy: -2.419 local terms energy: -308.174114 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -89.715 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1292.687105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.687105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.691530 (E_RNA) where: Base-Base interactions energy: -769.880 where: short stacking energy: -311.684 Base-Backbone interact. energy: -1.746 local terms energy: -314.064949 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -91.790 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1231.328817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.328817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.978438 (E_RNA) where: Base-Base interactions energy: -715.142 where: short stacking energy: -287.274 Base-Backbone interact. energy: -1.510 local terms energy: -311.325838 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -98.572 Dist. restrs. and SS energy: -203.350 (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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1195.541052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.541052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.521358 (E_RNA) where: Base-Base interactions energy: -676.998 where: short stacking energy: -287.426 Base-Backbone interact. energy: -1.610 local terms energy: -320.913575 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -85.508 Dist. restrs. and SS energy: -196.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1173.328461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.328461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.528461 (E_RNA) where: Base-Base interactions energy: -666.557 where: short stacking energy: -272.715 Base-Backbone interact. energy: -1.417 local terms energy: -296.553986 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -74.192 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1132.156734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.156734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.801335 (E_RNA) where: Base-Base interactions energy: -635.646 where: short stacking energy: -263.788 Base-Backbone interact. energy: -2.017 local terms energy: -291.138157 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -84.089 Dist. restrs. and SS energy: -203.355 (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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1078.287084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.287084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.487084 (E_RNA) where: Base-Base interactions energy: -591.370 where: short stacking energy: -232.555 Base-Backbone interact. energy: -0.892 local terms energy: -277.225943 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1030.010753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.010753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.700264 (E_RNA) where: Base-Base interactions energy: -563.784 where: short stacking energy: -222.643 Base-Backbone interact. energy: 0.734 local terms energy: -263.650598 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: -203.310 (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: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1035.709185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.709185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.593657 (E_RNA) where: Base-Base interactions energy: -586.875 where: short stacking energy: -228.898 Base-Backbone interact. energy: -0.708 local terms energy: -243.010984 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: -205.116 (S_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: -991.550620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.550620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.320228 (E_RNA) where: Base-Base interactions energy: -548.360 where: short stacking energy: -206.820 Base-Backbone interact. energy: -0.336 local terms energy: -239.624535 where: bonds (distance) C4'-P energy: -57.608 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: -203.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1311.070937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.070937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.084959 (E_RNA) where: Base-Base interactions energy: -782.663 where: short stacking energy: -305.660 Base-Backbone interact. energy: 0.247 local terms energy: -321.668967 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -69.591 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: -206.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1256.486468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.486468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.499295 (E_RNA) where: Base-Base interactions energy: -728.043 where: short stacking energy: -291.047 Base-Backbone interact. energy: -1.342 local terms energy: -320.113981 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -89.470 Dist. restrs. and SS energy: -206.987 (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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1261.913278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.913278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.811559 (E_RNA) where: Base-Base interactions energy: -742.152 where: short stacking energy: -297.839 Base-Backbone interact. energy: -0.723 local terms energy: -313.935973 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -67.490 flat angles P-C4'-P energy: -56.406 tors. eta vs tors. theta energy: -86.934 Dist. restrs. and SS energy: -205.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1207.405859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.405859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.605859 (E_RNA) where: Base-Base interactions energy: -701.212 where: short stacking energy: -284.588 Base-Backbone interact. energy: -1.246 local terms energy: -296.147920 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -87.565 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1160.825844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.825844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.655037 (E_RNA) where: Base-Base interactions energy: -638.296 where: short stacking energy: -270.721 Base-Backbone interact. energy: -0.194 local terms energy: -317.164812 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -84.902 Dist. restrs. and SS energy: -205.171 (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: 475 Temperature: 1.150000 Total energy: -1146.062942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.062942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.262942 (E_RNA) where: Base-Base interactions energy: -657.627 where: short stacking energy: -267.935 Base-Backbone interact. energy: 0.589 local terms energy: -280.224707 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -73.908 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1071.360063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.360063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.175983 (E_RNA) where: Base-Base interactions energy: -605.009 where: short stacking energy: -236.212 Base-Backbone interact. energy: -1.448 local terms energy: -259.719014 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: -205.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1043.248115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.248115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.448115 (E_RNA) where: Base-Base interactions energy: -585.262 where: short stacking energy: -230.564 Base-Backbone interact. energy: -1.664 local terms energy: -247.522834 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1022.960741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.960741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.422542 (E_RNA) where: Base-Base interactions energy: -581.612 where: short stacking energy: -235.602 Base-Backbone interact. energy: -0.256 local terms energy: -239.555106 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: -201.538 (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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1001.699355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.699355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.209064 (E_RNA) where: Base-Base interactions energy: -570.279 where: short stacking energy: -233.759 Base-Backbone interact. energy: -1.664 local terms energy: -228.265260 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: -201.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1304.904070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.904070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.904548 (E_RNA) where: Base-Base interactions energy: -764.515 where: short stacking energy: -293.092 Base-Backbone interact. energy: -3.018 local terms energy: -330.370874 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -87.284 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1271.955350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.955350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.155350 (E_RNA) where: Base-Base interactions energy: -745.000 where: short stacking energy: -312.086 Base-Backbone interact. energy: -0.856 local terms energy: -317.299520 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -89.112 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1246.496226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.496226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.496630 (E_RNA) where: Base-Base interactions energy: -726.631 where: short stacking energy: -292.406 Base-Backbone interact. energy: -3.504 local terms energy: -309.361679 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -66.597 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -91.144 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1178.793218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.793218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.600898 (E_RNA) where: Base-Base interactions energy: -647.115 where: short stacking energy: -283.943 Base-Backbone interact. energy: 1.783 local terms energy: -328.269324 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -89.787 Dist. restrs. and SS energy: -205.192 (S_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: 476 Temperature: 1.100000 Total energy: -1175.121367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.121367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.321367 (E_RNA) where: Base-Base interactions energy: -678.270 where: short stacking energy: -282.054 Base-Backbone interact. energy: -0.568 local terms energy: -287.483409 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1144.319359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.319359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.224515 (E_RNA) where: Base-Base interactions energy: -651.323 where: short stacking energy: -268.070 Base-Backbone interact. energy: -1.446 local terms energy: -286.455578 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: -205.095 (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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1065.862542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.862542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.382595 (E_RNA) where: Base-Base interactions energy: -605.855 where: short stacking energy: -253.316 Base-Backbone interact. energy: -2.272 local terms energy: -256.255236 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: -201.480 (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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1075.472525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.472525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.672525 (E_RNA) where: Base-Base interactions energy: -595.095 where: short stacking energy: -250.122 Base-Backbone interact. energy: -0.495 local terms energy: -271.082348 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: -208.800 (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: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1019.265052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.265052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.086554 (E_RNA) where: Base-Base interactions energy: -568.662 where: short stacking energy: -229.549 Base-Backbone interact. energy: -0.421 local terms energy: -245.003617 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: -205.178 (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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1023.154381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.154381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.068761 (E_RNA) where: Base-Base interactions energy: -561.675 where: short stacking energy: -226.683 Base-Backbone interact. energy: -1.600 local terms energy: -254.793391 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -67.526 Dist. restrs. and SS energy: -205.086 (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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1319.457458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.457458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.657458 (E_RNA) where: Base-Base interactions energy: -778.309 where: short stacking energy: -299.733 Base-Backbone interact. energy: -2.994 local terms energy: -329.354471 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -89.582 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1262.491504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.491504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.691504 (E_RNA) where: Base-Base interactions energy: -755.659 where: short stacking energy: -296.141 Base-Backbone interact. energy: 0.957 local terms energy: -298.989548 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1262.293979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.293979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.132761 (E_RNA) where: Base-Base interactions energy: -752.136 where: short stacking energy: -305.250 Base-Backbone interact. energy: -0.997 local terms energy: -303.999418 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -86.579 Dist. restrs. and SS energy: -205.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1172.721726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.721726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.540240 (E_RNA) where: Base-Base interactions energy: -673.923 where: short stacking energy: -278.404 Base-Backbone interact. energy: -0.887 local terms energy: -292.731098 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: -205.181 (S_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: 477 Temperature: 1.100000 Total energy: -1153.649102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.649102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.516325 (E_RNA) where: Base-Base interactions energy: -646.998 where: short stacking energy: -278.176 Base-Backbone interact. energy: -0.715 local terms energy: -300.803385 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: -205.133 (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: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1152.887316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.887316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.907151 (E_RNA) where: Base-Base interactions energy: -652.975 where: short stacking energy: -261.279 Base-Backbone interact. energy: -1.821 local terms energy: -291.111572 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: -206.980 (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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1077.222603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.222603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.302349 (E_RNA) where: Base-Base interactions energy: -615.813 where: short stacking energy: -252.334 Base-Backbone interact. energy: 0.570 local terms energy: -255.059224 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: -206.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1071.658001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.658001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.302907 (E_RNA) where: Base-Base interactions energy: -604.786 where: short stacking energy: -255.723 Base-Backbone interact. energy: -0.821 local terms energy: -262.696007 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: -203.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1024.371573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.371573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.219729 (E_RNA) where: Base-Base interactions energy: -571.724 where: short stacking energy: -225.287 Base-Backbone interact. energy: 0.187 local terms energy: -247.682670 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: -205.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1000.540155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.540155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.203787 (E_RNA) where: Base-Base interactions energy: -555.215 where: short stacking energy: -221.891 Base-Backbone interact. energy: 1.202 local terms energy: -243.190492 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: -203.336 (S_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: 478 Temperature: 0.900000 Total energy: -1290.350615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.350615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.550615 (E_RNA) where: Base-Base interactions energy: -748.532 where: short stacking energy: -298.940 Base-Backbone interact. energy: -0.811 local terms energy: -332.207717 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -85.513 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1285.275412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.275412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.151105 (E_RNA) where: Base-Base interactions energy: -767.392 where: short stacking energy: -295.269 Base-Backbone interact. energy: -1.733 local terms energy: -311.026793 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -88.735 Dist. restrs. and SS energy: -205.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1238.128131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.128131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.168450 (E_RNA) where: Base-Base interactions energy: -727.743 where: short stacking energy: -295.345 Base-Backbone interact. energy: -1.311 local terms energy: -302.114746 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -91.899 Dist. restrs. and SS energy: -206.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1183.551196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.551196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.751196 (E_RNA) where: Base-Base interactions energy: -663.473 where: short stacking energy: -283.823 Base-Backbone interact. energy: -0.548 local terms energy: -310.730428 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -90.048 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1149.017926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.017926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.217926 (E_RNA) where: Base-Base interactions energy: -633.713 where: short stacking energy: -263.502 Base-Backbone interact. energy: -2.391 local terms energy: -304.113767 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -82.177 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1130.287022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.287022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.487022 (E_RNA) where: Base-Base interactions energy: -627.573 where: short stacking energy: -258.614 Base-Backbone interact. energy: -0.326 local terms energy: -293.587692 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -84.620 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1074.572100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.254544 (E_RNA) where: Base-Base interactions energy: -601.426 where: short stacking energy: -247.534 Base-Backbone interact. energy: -1.037 local terms energy: -268.792157 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: -203.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1081.645387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.645387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.403415 (E_RNA) where: Base-Base interactions energy: -613.743 where: short stacking energy: -245.709 Base-Backbone interact. energy: 0.280 local terms energy: -264.939949 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: -203.242 (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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1031.784197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.784197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.984197 (E_RNA) where: Base-Base interactions energy: -571.214 where: short stacking energy: -224.267 Base-Backbone interact. energy: -0.006 local terms energy: -251.764214 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1018.830037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.830037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.105699 (E_RNA) where: Base-Base interactions energy: -565.224 where: short stacking energy: -226.162 Base-Backbone interact. energy: -1.440 local terms energy: -252.441484 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: -199.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1307.618858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.618858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.239878 (E_RNA) where: Base-Base interactions energy: -789.820 where: short stacking energy: -305.363 Base-Backbone interact. energy: 1.270 local terms energy: -315.689542 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -74.312 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -87.879 Dist. restrs. and SS energy: -203.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1291.171402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.171402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.180595 (E_RNA) where: Base-Base interactions energy: -763.543 where: short stacking energy: -283.266 Base-Backbone interact. energy: -2.165 local terms energy: -318.472411 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -69.661 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -86.546 Dist. restrs. and SS energy: -206.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1272.273490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.273490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.321395 (E_RNA) where: Base-Base interactions energy: -737.079 where: short stacking energy: -297.711 Base-Backbone interact. energy: -0.874 local terms energy: -327.368124 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -96.345 Dist. restrs. and SS energy: -206.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1197.268964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.268964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.366943 (E_RNA) where: Base-Base interactions energy: -687.668 where: short stacking energy: -296.500 Base-Backbone interact. energy: -0.115 local terms energy: -311.583366 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -88.300 Dist. restrs. and SS energy: -197.902 (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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1135.882319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.882319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.902782 (E_RNA) where: Base-Base interactions energy: -632.823 where: short stacking energy: -261.132 Base-Backbone interact. energy: -0.533 local terms energy: -295.546820 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -83.349 Dist. restrs. and SS energy: -206.980 (S_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: 479 Temperature: 1.150000 Total energy: -1150.626709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.626709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.632048 (E_RNA) where: Base-Base interactions energy: -659.678 where: short stacking energy: -276.859 Base-Backbone interact. energy: -0.870 local terms energy: -283.084189 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: -206.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1062.730459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.730459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.567052 (E_RNA) where: Base-Base interactions energy: -610.069 where: short stacking energy: -245.555 Base-Backbone interact. energy: 0.266 local terms energy: -247.764029 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: -205.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1082.890940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.890940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.552957 (E_RNA) where: Base-Base interactions energy: -620.817 where: short stacking energy: -246.889 Base-Backbone interact. energy: 1.646 local terms energy: -260.381316 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: -203.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1034.156686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.156686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.161152 (E_RNA) where: Base-Base interactions energy: -569.710 where: short stacking energy: -227.329 Base-Backbone interact. energy: -1.601 local terms energy: -255.850428 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: -206.996 (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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1007.844097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.844097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.919289 (E_RNA) where: Base-Base interactions energy: -563.327 where: short stacking energy: -219.529 Base-Backbone interact. energy: 4.078 local terms energy: -241.670317 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: -206.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1294.937643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.937643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.673969 (E_RNA) where: Base-Base interactions energy: -766.790 where: short stacking energy: -299.429 Base-Backbone interact. energy: -2.304 local terms energy: -322.579530 where: bonds (distance) C4'-P energy: -62.417 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -69.342 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -84.886 Dist. restrs. and SS energy: -203.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1293.936669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.967429 (E_RNA) where: Base-Base interactions energy: -763.267 where: short stacking energy: -304.334 Base-Backbone interact. energy: -2.627 local terms energy: -321.073623 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -97.824 Dist. restrs. and SS energy: -206.969 (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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1263.699935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.699935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.399020 (E_RNA) where: Base-Base interactions energy: -744.090 where: short stacking energy: -306.022 Base-Backbone interact. energy: 4.151 local terms energy: -320.460205 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -70.653 flat angles P-C4'-P energy: -55.343 tors. eta vs tors. theta energy: -87.647 Dist. restrs. and SS energy: -203.301 (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: 480 Temperature: 1.050000 Total energy: -1207.514478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.514478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.581560 (E_RNA) where: Base-Base interactions energy: -694.203 where: short stacking energy: -299.553 Base-Backbone interact. energy: -1.535 local terms energy: -304.844039 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -87.844 Dist. restrs. and SS energy: -206.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1161.562614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.562614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.762614 (E_RNA) where: Base-Base interactions energy: -658.771 where: short stacking energy: -284.158 Base-Backbone interact. energy: -2.112 local terms energy: -291.880424 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1130.054206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.054206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.734727 (E_RNA) where: Base-Base interactions energy: -642.142 where: short stacking energy: -273.447 Base-Backbone interact. energy: 0.563 local terms energy: -285.156269 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -82.388 Dist. restrs. and SS energy: -203.319 (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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1086.338615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.338615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.303000 (E_RNA) where: Base-Base interactions energy: -609.410 where: short stacking energy: -249.679 Base-Backbone interact. energy: -0.967 local terms energy: -281.925114 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -77.620 Dist. restrs. and SS energy: -194.036 (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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1048.736127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.736127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.936127 (E_RNA) where: Base-Base interactions energy: -595.449 where: short stacking energy: -233.543 Base-Backbone interact. energy: -1.417 local terms energy: -243.069451 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: -208.800 (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: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1056.205644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.205644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.237641 (E_RNA) where: Base-Base interactions energy: -582.175 where: short stacking energy: -237.009 Base-Backbone interact. energy: -0.878 local terms energy: -266.183905 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: -206.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -993.501444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.501444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.335721 (E_RNA) where: Base-Base interactions energy: -566.543 where: short stacking energy: -220.262 Base-Backbone interact. energy: -0.136 local terms energy: -221.656970 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1322.460900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.460900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.464398 (E_RNA) where: Base-Base interactions energy: -786.248 where: short stacking energy: -302.470 Base-Backbone interact. energy: -0.230 local terms energy: -328.986355 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -90.378 Dist. restrs. and SS energy: -206.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1296.728510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.728510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.740895 (E_RNA) where: Base-Base interactions energy: -779.162 where: short stacking energy: -300.894 Base-Backbone interact. energy: -1.458 local terms energy: -309.120403 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -55.032 tors. eta vs tors. theta energy: -90.904 Dist. restrs. and SS energy: -206.988 (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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1251.041206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.041206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.241206 (E_RNA) where: Base-Base interactions energy: -732.762 where: short stacking energy: -299.945 Base-Backbone interact. energy: -1.418 local terms energy: -308.061087 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -89.268 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1200.044082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.065637 (E_RNA) where: Base-Base interactions energy: -683.921 where: short stacking energy: -294.492 Base-Backbone interact. energy: -0.445 local terms energy: -308.700336 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -86.194 Dist. restrs. and SS energy: -206.978 (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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1159.234725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.234725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.890685 (E_RNA) where: Base-Base interactions energy: -648.983 where: short stacking energy: -275.544 Base-Backbone interact. energy: -0.368 local terms energy: -306.539646 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -47.746 tors. eta vs tors. theta energy: -83.864 Dist. restrs. and SS energy: -203.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1126.404189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.404189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.282939 (E_RNA) where: Base-Base interactions energy: -635.553 where: short stacking energy: -263.796 Base-Backbone interact. energy: -2.177 local terms energy: -283.552834 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -72.567 Dist. restrs. and SS energy: -205.121 (S_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: 481 Temperature: 1.200000 Total energy: -1075.659176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.659176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.685923 (E_RNA) where: Base-Base interactions energy: -605.164 where: short stacking energy: -251.305 Base-Backbone interact. energy: -0.861 local terms energy: -262.660949 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: -206.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1081.830461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.830461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.294484 (E_RNA) where: Base-Base interactions energy: -611.884 where: short stacking energy: -250.609 Base-Backbone interact. energy: -0.973 local terms energy: -267.437649 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -73.248 Dist. restrs. and SS energy: -201.536 (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: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1016.271350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.271350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.445504 (E_RNA) where: Base-Base interactions energy: -596.082 where: short stacking energy: -246.975 Base-Backbone interact. energy: 2.205 local terms energy: -224.568952 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: -197.826 (S_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: 481 Temperature: 1.350000 Total energy: -1008.598350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.598350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.719468 (E_RNA) where: Base-Base interactions energy: -559.464 where: short stacking energy: -221.228 Base-Backbone interact. energy: 3.616 local terms energy: -254.871284 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: -197.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1339.374697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.374697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.441559 (E_RNA) where: Base-Base interactions energy: -799.710 where: short stacking energy: -309.450 Base-Backbone interact. energy: 0.289 local terms energy: -333.020837 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -70.359 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: -206.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1310.277005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.277005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.477005 (E_RNA) where: Base-Base interactions energy: -769.956 where: short stacking energy: -295.679 Base-Backbone interact. energy: -2.217 local terms energy: -329.303996 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -90.612 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1267.334864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.334864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.534864 (E_RNA) where: Base-Base interactions energy: -729.527 where: short stacking energy: -308.522 Base-Backbone interact. energy: -0.596 local terms energy: -328.411994 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -67.918 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -98.350 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1188.401660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.401660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.601660 (E_RNA) where: Base-Base interactions energy: -684.417 where: short stacking energy: -277.073 Base-Backbone interact. energy: -0.605 local terms energy: -294.579949 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -85.771 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1135.019571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.019571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.047815 (E_RNA) where: Base-Base interactions energy: -647.546 where: short stacking energy: -273.192 Base-Backbone interact. energy: -0.699 local terms energy: -279.802137 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -83.616 Dist. restrs. and SS energy: -206.972 (S_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: 482 Temperature: 1.150000 Total energy: -1130.921551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.921551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.121551 (E_RNA) where: Base-Base interactions energy: -640.811 where: short stacking energy: -269.572 Base-Backbone interact. energy: 1.150 local terms energy: -282.460214 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1089.102239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.102239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.302239 (E_RNA) where: Base-Base interactions energy: -608.003 where: short stacking energy: -229.809 Base-Backbone interact. energy: 0.103 local terms energy: -272.402434 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1059.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.493413 (E_RNA) where: Base-Base interactions energy: -589.560 where: short stacking energy: -247.947 Base-Backbone interact. energy: -5.048 local terms energy: -261.884757 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: -203.293 (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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1052.391712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.391712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.403280 (E_RNA) where: Base-Base interactions energy: -566.805 where: short stacking energy: -227.573 Base-Backbone interact. energy: -1.572 local terms energy: -277.026860 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -73.580 Dist. restrs. and SS energy: -206.988 (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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1008.624153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.624153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.258877 (E_RNA) where: Base-Base interactions energy: -572.851 where: short stacking energy: -211.065 Base-Backbone interact. energy: -1.215 local terms energy: -231.192977 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: -203.365 (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: 483 Temperature: 0.900000 Total energy: -1315.808583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.808583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.008583 (E_RNA) where: Base-Base interactions energy: -789.396 where: short stacking energy: -309.043 Base-Backbone interact. energy: -2.079 local terms energy: -315.533809 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -67.018 flat angles P-C4'-P energy: -49.092 tors. eta vs tors. theta energy: -84.264 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1286.127564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.127564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.128043 (E_RNA) where: Base-Base interactions energy: -760.262 where: short stacking energy: -307.357 Base-Backbone interact. energy: 0.095 local terms energy: -318.960926 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -70.077 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -85.097 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1285.144206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.144206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.996565 (E_RNA) where: Base-Base interactions energy: -765.978 where: short stacking energy: -305.034 Base-Backbone interact. energy: 0.385 local terms energy: -314.403612 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -88.461 Dist. restrs. and SS energy: -205.148 (S_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: -1191.572719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.572719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.618905 (E_RNA) where: Base-Base interactions energy: -684.500 where: short stacking energy: -276.829 Base-Backbone interact. energy: -0.681 local terms energy: -299.437989 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -79.902 Dist. restrs. and SS energy: -206.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1146.899565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.899565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.099565 (E_RNA) where: Base-Base interactions energy: -649.842 where: short stacking energy: -257.984 Base-Backbone interact. energy: -2.313 local terms energy: -285.944543 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1123.224898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.224898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.063539 (E_RNA) where: Base-Base interactions energy: -638.411 where: short stacking energy: -255.109 Base-Backbone interact. energy: -0.948 local terms energy: -278.703843 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: -205.161 (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: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1093.874333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.874333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.502350 (E_RNA) where: Base-Base interactions energy: -605.606 where: short stacking energy: -242.390 Base-Backbone interact. energy: -1.380 local terms energy: -283.516331 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -68.236 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: -203.372 (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: 483 Temperature: 1.250000 Total energy: -1069.493843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.493843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.757373 (E_RNA) where: Base-Base interactions energy: -595.316 where: short stacking energy: -238.933 Base-Backbone interact. energy: -0.018 local terms energy: -274.423961 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: -199.736 (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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1037.116971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.116971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.972489 (E_RNA) where: Base-Base interactions energy: -564.461 where: short stacking energy: -226.876 Base-Backbone interact. energy: -0.178 local terms energy: -267.332985 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: -205.144 (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: 483 Temperature: 1.350000 Total energy: -1016.128932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.128932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.942731 (E_RNA) where: Base-Base interactions energy: -570.487 where: short stacking energy: -223.646 Base-Backbone interact. energy: 2.096 local terms energy: -242.551915 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: -205.186 (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: 484 Temperature: 0.900000 Total energy: -1301.332057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.332057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.532057 (E_RNA) where: Base-Base interactions energy: -746.557 where: short stacking energy: -313.450 Base-Backbone interact. energy: -1.005 local terms energy: -344.970700 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -65.933 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -100.898 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1285.141378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.141378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.341378 (E_RNA) where: Base-Base interactions energy: -759.327 where: short stacking energy: -312.347 Base-Backbone interact. energy: -0.658 local terms energy: -316.356037 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -83.313 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1272.822589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.822589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.674062 (E_RNA) where: Base-Base interactions energy: -753.736 where: short stacking energy: -304.706 Base-Backbone interact. energy: -1.641 local terms energy: -312.297778 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -64.625 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -90.382 Dist. restrs. and SS energy: -205.149 (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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1186.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.668021 (E_RNA) where: Base-Base interactions energy: -685.143 where: short stacking energy: -275.463 Base-Backbone interact. energy: -2.284 local terms energy: -292.241343 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -81.634 Dist. restrs. and SS energy: -206.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1149.071007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.071007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.271007 (E_RNA) where: Base-Base interactions energy: -652.696 where: short stacking energy: -260.697 Base-Backbone interact. energy: -3.294 local terms energy: -284.281405 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1135.006651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.006651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.206651 (E_RNA) where: Base-Base interactions energy: -647.886 where: short stacking energy: -264.008 Base-Backbone interact. energy: -1.013 local terms energy: -277.307316 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -80.015 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1091.446632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.446632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.465843 (E_RNA) where: Base-Base interactions energy: -630.884 where: short stacking energy: -243.681 Base-Backbone interact. energy: -0.963 local terms energy: -252.619390 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -64.971 Dist. restrs. and SS energy: -206.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1043.733289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.733289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.003748 (E_RNA) where: Base-Base interactions energy: -579.520 where: short stacking energy: -237.074 Base-Backbone interact. energy: 1.134 local terms energy: -265.617352 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: -199.730 (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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1039.915447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.915447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.583132 (E_RNA) where: Base-Base interactions energy: -575.902 where: short stacking energy: -229.527 Base-Backbone interact. energy: -0.633 local terms energy: -260.047892 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: -203.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1023.525747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.525747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.546727 (E_RNA) where: Base-Base interactions energy: -560.349 where: short stacking energy: -219.838 Base-Backbone interact. energy: -0.440 local terms energy: -255.758391 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: -206.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1311.955773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.955773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.567233 (E_RNA) where: Base-Base interactions energy: -778.769 where: short stacking energy: -312.860 Base-Backbone interact. energy: -0.771 local terms energy: -329.027808 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -99.360 Dist. restrs. and SS energy: -203.389 (S_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: 485 Temperature: 0.950000 Total energy: -1285.285041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.285041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.911385 (E_RNA) where: Base-Base interactions energy: -739.018 where: short stacking energy: -307.815 Base-Backbone interact. energy: -0.776 local terms energy: -342.117565 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -92.359 Dist. restrs. and SS energy: -203.374 (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: 485 Temperature: 1.000000 Total energy: -1263.866482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.866482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.711256 (E_RNA) where: Base-Base interactions energy: -756.177 where: short stacking energy: -286.784 Base-Backbone interact. energy: -1.465 local terms energy: -301.068765 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -88.886 Dist. restrs. and SS energy: -205.155 (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: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1203.974307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.974307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.853281 (E_RNA) where: Base-Base interactions energy: -686.528 where: short stacking energy: -297.905 Base-Backbone interact. energy: -0.438 local terms energy: -311.886828 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -88.686 Dist. restrs. and SS energy: -205.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1143.775553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.775553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.039316 (E_RNA) where: Base-Base interactions energy: -653.342 where: short stacking energy: -275.852 Base-Backbone interact. energy: -0.045 local terms energy: -290.652051 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -67.734 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -81.825 Dist. restrs. and SS energy: -199.736 (S_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: 485 Temperature: 1.150000 Total energy: -1153.252172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.252172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.165264 (E_RNA) where: Base-Base interactions energy: -658.098 where: short stacking energy: -278.474 Base-Backbone interact. energy: -0.389 local terms energy: -289.678550 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -86.511 Dist. restrs. and SS energy: -205.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1094.677002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.677002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.105433 (E_RNA) where: Base-Base interactions energy: -619.256 where: short stacking energy: -249.948 Base-Backbone interact. energy: -0.293 local terms energy: -273.556778 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: -201.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1086.985083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.985083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.985397 (E_RNA) where: Base-Base interactions energy: -636.300 where: short stacking energy: -252.899 Base-Backbone interact. energy: -1.210 local terms energy: -242.475358 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: -207.000 (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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1029.062661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.062661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.178383 (E_RNA) where: Base-Base interactions energy: -581.547 where: short stacking energy: -242.209 Base-Backbone interact. energy: -0.454 local terms energy: -240.177459 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: -206.884 (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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1024.932300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.932300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.595826 (E_RNA) where: Base-Base interactions energy: -558.440 where: short stacking energy: -224.312 Base-Backbone interact. energy: -2.401 local terms energy: -260.754700 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: -203.336 (S_DIST_RNA) chem. 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: -1300.505862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.505862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.705862 (E_RNA) where: Base-Base interactions energy: -759.772 where: short stacking energy: -311.285 Base-Backbone interact. energy: -0.242 local terms energy: -331.691494 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -101.792 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1293.393121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.393121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.593121 (E_RNA) where: Base-Base interactions energy: -750.122 where: short stacking energy: -315.383 Base-Backbone interact. energy: -0.625 local terms energy: -333.846835 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -91.405 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1278.462250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.462250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.465257 (E_RNA) where: Base-Base interactions energy: -760.612 where: short stacking energy: -306.483 Base-Backbone interact. energy: -1.299 local terms energy: -309.553456 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -92.845 Dist. restrs. and SS energy: -206.997 (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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1189.902377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.902377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.726965 (E_RNA) where: Base-Base interactions energy: -696.569 where: short stacking energy: -296.536 Base-Backbone interact. energy: 0.026 local terms energy: -288.183665 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -87.372 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1163.703858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.703858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.576775 (E_RNA) where: Base-Base interactions energy: -664.014 where: short stacking energy: -268.144 Base-Backbone interact. energy: -1.442 local terms energy: -293.121128 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -81.977 Dist. restrs. and SS energy: -205.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1136.158305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.158305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.358305 (E_RNA) where: Base-Base interactions energy: -637.184 where: short stacking energy: -259.380 Base-Backbone interact. energy: -0.448 local terms energy: -289.726503 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1108.475858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.475858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.122749 (E_RNA) where: Base-Base interactions energy: -632.731 where: short stacking energy: -254.614 Base-Backbone interact. energy: 2.257 local terms energy: -274.648881 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -65.422 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: -203.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1094.398561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.398561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.064517 (E_RNA) where: Base-Base interactions energy: -610.802 where: short stacking energy: -249.514 Base-Backbone interact. energy: -2.252 local terms energy: -278.010073 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -72.535 Dist. restrs. and SS energy: -203.334 (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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1034.725808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.725808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.925808 (E_RNA) where: Base-Base interactions energy: -590.019 where: short stacking energy: -241.310 Base-Backbone interact. energy: -0.494 local terms energy: -235.412772 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1000.823312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.823312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.653080 (E_RNA) where: Base-Base interactions energy: -547.800 where: short stacking energy: -216.576 Base-Backbone interact. energy: -0.015 local terms energy: -247.837703 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: -205.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1306.561801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.561801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.761801 (E_RNA) where: Base-Base interactions energy: -767.500 where: short stacking energy: -324.965 Base-Backbone interact. energy: 0.440 local terms energy: -330.701247 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -68.877 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -102.921 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1295.248193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.248193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.878073 (E_RNA) where: Base-Base interactions energy: -780.105 where: short stacking energy: -312.993 Base-Backbone interact. energy: -0.813 local terms energy: -310.960483 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -89.224 Dist. restrs. and SS energy: -203.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1265.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.791277 (E_RNA) where: Base-Base interactions energy: -740.720 where: short stacking energy: -294.216 Base-Backbone interact. energy: -2.460 local terms energy: -315.611293 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1171.497246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.497246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.697246 (E_RNA) where: Base-Base interactions energy: -667.706 where: short stacking energy: -293.176 Base-Backbone interact. energy: -0.752 local terms energy: -294.240036 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -87.345 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1144.304450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.304450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.975171 (E_RNA) where: Base-Base interactions energy: -660.237 where: short stacking energy: -275.460 Base-Backbone interact. energy: -1.598 local terms energy: -279.140202 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -76.118 Dist. restrs. and SS energy: -203.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1136.237433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.237433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.081556 (E_RNA) where: Base-Base interactions energy: -657.266 where: short stacking energy: -271.524 Base-Backbone interact. energy: -2.085 local terms energy: -271.729874 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: -205.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1108.697268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.697268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.587580 (E_RNA) where: Base-Base interactions energy: -621.103 where: short stacking energy: -248.606 Base-Backbone interact. energy: -0.764 local terms energy: -281.720713 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -205.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1067.191696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.191696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.633170 (E_RNA) where: Base-Base interactions energy: -594.298 where: short stacking energy: -246.781 Base-Backbone interact. energy: -0.265 local terms energy: -273.070293 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: -199.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1048.454292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.454292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.128558 (E_RNA) where: Base-Base interactions energy: -580.282 where: short stacking energy: -226.117 Base-Backbone interact. energy: -1.734 local terms energy: -263.112412 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: -203.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1030.364873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.364873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.001338 (E_RNA) where: Base-Base interactions energy: -569.714 where: short stacking energy: -213.889 Base-Backbone interact. energy: 0.861 local terms energy: -258.148755 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -62.051 Dist. restrs. and SS energy: -203.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1302.549469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.549469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.251992 (E_RNA) where: Base-Base interactions energy: -771.812 where: short stacking energy: -315.543 Base-Backbone interact. energy: -0.061 local terms energy: -327.379153 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -71.824 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -99.374 Dist. restrs. and SS energy: -203.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1287.270377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.270377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.146647 (E_RNA) where: Base-Base interactions energy: -761.020 where: short stacking energy: -305.471 Base-Backbone interact. energy: -1.974 local terms energy: -319.152676 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: -205.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1264.714346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.714346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.519840 (E_RNA) where: Base-Base interactions energy: -756.893 where: short stacking energy: -310.956 Base-Backbone interact. energy: -1.117 local terms energy: -301.509999 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -90.283 Dist. restrs. and SS energy: -205.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1178.477434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.477434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.786564 (E_RNA) where: Base-Base interactions energy: -683.826 where: short stacking energy: -291.762 Base-Backbone interact. energy: -1.362 local terms energy: -293.598381 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -91.696 Dist. restrs. and SS energy: -199.691 (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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1132.967908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.967908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.043148 (E_RNA) where: Base-Base interactions energy: -636.745 where: short stacking energy: -259.123 Base-Backbone interact. energy: -2.615 local terms energy: -286.683089 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: -206.925 (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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1128.442214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.442214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.866528 (E_RNA) where: Base-Base interactions energy: -635.344 where: short stacking energy: -264.064 Base-Backbone interact. energy: -0.301 local terms energy: -291.221792 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -80.613 Dist. restrs. and SS energy: -201.576 (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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1101.116736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.116736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.316736 (E_RNA) where: Base-Base interactions energy: -629.307 where: short stacking energy: -264.905 Base-Backbone interact. energy: -0.217 local terms energy: -262.792781 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1063.831437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.831437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.880354 (E_RNA) where: Base-Base interactions energy: -604.285 where: short stacking energy: -255.562 Base-Backbone interact. energy: -0.523 local terms energy: -252.072547 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: -206.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1038.109120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.109120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.127534 (E_RNA) where: Base-Base interactions energy: -575.742 where: short stacking energy: -220.856 Base-Backbone interact. energy: -1.218 local terms energy: -254.167715 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: -206.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1020.843518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.843518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.649165 (E_RNA) where: Base-Base interactions energy: -572.065 where: short stacking energy: -225.643 Base-Backbone interact. energy: -1.016 local terms energy: -242.568551 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: -205.194 (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: 489 Temperature: 0.900000 Total energy: -1309.175872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.175872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.026553 (E_RNA) where: Base-Base interactions energy: -755.629 where: short stacking energy: -317.571 Base-Backbone interact. energy: -2.020 local terms energy: -346.377778 where: bonds (distance) C4'-P energy: -69.926 bonds (distance) P-C4' energy: -63.592 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -100.420 Dist. restrs. and SS energy: -205.149 (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: 489 Temperature: 0.950000 Total energy: -1304.097203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.097203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.098804 (E_RNA) where: Base-Base interactions energy: -764.882 where: short stacking energy: -288.253 Base-Backbone interact. energy: -1.968 local terms energy: -330.249056 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -93.069 Dist. restrs. and SS energy: -206.998 (S_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: 489 Temperature: 1.000000 Total energy: -1250.488919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.488919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.688919 (E_RNA) where: Base-Base interactions energy: -730.824 where: short stacking energy: -282.539 Base-Backbone interact. energy: -1.666 local terms energy: -309.199733 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -88.802 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1165.054474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.054474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.058151 (E_RNA) where: Base-Base interactions energy: -658.757 where: short stacking energy: -275.347 Base-Backbone interact. energy: 0.292 local terms energy: -299.593098 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -85.731 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1154.485834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.485834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.031548 (E_RNA) where: Base-Base interactions energy: -646.733 where: short stacking energy: -267.994 Base-Backbone interact. energy: -1.356 local terms energy: -304.942280 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: -201.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1148.626656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.626656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.826656 (E_RNA) where: Base-Base interactions energy: -665.255 where: short stacking energy: -279.275 Base-Backbone interact. energy: -1.347 local terms energy: -273.224370 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -82.698 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1110.577156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.577156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.612537 (E_RNA) where: Base-Base interactions energy: -622.295 where: short stacking energy: -241.416 Base-Backbone interact. energy: -1.300 local terms energy: -280.017016 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: -206.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1064.801813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.801813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.455015 (E_RNA) where: Base-Base interactions energy: -596.946 where: short stacking energy: -246.539 Base-Backbone interact. energy: -0.707 local terms energy: -263.801109 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: -203.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1023.476681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.476681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.169257 (E_RNA) where: Base-Base interactions energy: -567.103 where: short stacking energy: -218.585 Base-Backbone interact. energy: -0.515 local terms energy: -252.551359 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: -203.307 (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: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1043.878656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.878656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.897202 (E_RNA) where: Base-Base interactions energy: -579.336 where: short stacking energy: -225.175 Base-Backbone interact. energy: -0.416 local terms energy: -257.146044 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: -206.981 (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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1321.091082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.091082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.291082 (E_RNA) where: Base-Base interactions energy: -776.076 where: short stacking energy: -286.404 Base-Backbone interact. energy: -2.179 local terms energy: -334.036176 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -51.519 tors. eta vs tors. theta energy: -93.353 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1297.554181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.554181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.377887 (E_RNA) where: Base-Base interactions energy: -757.276 where: short stacking energy: -305.594 Base-Backbone interact. energy: -0.881 local terms energy: -334.220882 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -69.163 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -98.651 Dist. restrs. and SS energy: -205.176 (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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1261.945388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.945388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.446894 (E_RNA) where: Base-Base interactions energy: -743.785 where: short stacking energy: -299.816 Base-Backbone interact. energy: -1.557 local terms energy: -315.104567 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -69.156 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -90.197 Dist. restrs. and SS energy: -201.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1165.907142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.907142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.560746 (E_RNA) where: Base-Base interactions energy: -658.642 where: short stacking energy: -270.553 Base-Backbone interact. energy: -0.344 local terms energy: -303.574391 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -67.397 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: -203.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1100.688187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.688187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.624347 (E_RNA) where: Base-Base interactions energy: -619.769 where: short stacking energy: -264.835 Base-Backbone interact. energy: -2.121 local terms energy: -273.734037 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: -205.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1115.476663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.476663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.676663 (E_RNA) where: Base-Base interactions energy: -625.162 where: short stacking energy: -258.579 Base-Backbone interact. energy: 1.202 local terms energy: -282.716959 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -83.006 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1098.467721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.467721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.667721 (E_RNA) where: Base-Base interactions energy: -603.105 where: short stacking energy: -251.050 Base-Backbone interact. energy: -0.500 local terms energy: -286.063214 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -75.475 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1071.840374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.840374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.878005 (E_RNA) where: Base-Base interactions energy: -599.936 where: short stacking energy: -256.469 Base-Backbone interact. energy: -1.201 local terms energy: -263.740488 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -76.281 Dist. restrs. and SS energy: -206.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1021.664490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.664490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.671754 (E_RNA) where: Base-Base interactions energy: -580.726 where: short stacking energy: -228.857 Base-Backbone interact. energy: 2.997 local terms energy: -236.942486 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: -206.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1038.725359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.725359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.257396 (E_RNA) where: Base-Base interactions energy: -583.906 where: short stacking energy: -228.459 Base-Backbone interact. energy: 1.292 local terms energy: -254.644071 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: -201.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1313.962946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.962946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.782737 (E_RNA) where: Base-Base interactions energy: -779.522 where: short stacking energy: -311.303 Base-Backbone interact. energy: 2.279 local terms energy: -331.540294 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -64.451 flat angles C4'-P-C4' energy: -69.524 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -91.054 Dist. restrs. and SS energy: -205.180 (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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1302.240568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.240568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.925343 (E_RNA) where: Base-Base interactions energy: -764.535 where: short stacking energy: -313.713 Base-Backbone interact. energy: -0.808 local terms energy: -333.582499 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -70.739 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -96.857 Dist. restrs. and SS energy: -203.315 (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: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1276.619633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.619633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.432708 (E_RNA) where: Base-Base interactions energy: -745.732 where: short stacking energy: -299.679 Base-Backbone interact. energy: -0.930 local terms energy: -324.771451 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -91.732 Dist. restrs. and SS energy: -205.187 (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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1184.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.244234 (E_RNA) where: Base-Base interactions energy: -677.243 where: short stacking energy: -285.246 Base-Backbone interact. energy: 2.882 local terms energy: -302.882980 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -83.512 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1131.662427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.662427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.745903 (E_RNA) where: Base-Base interactions energy: -637.265 where: short stacking energy: -255.018 Base-Backbone interact. energy: -1.378 local terms energy: -286.103219 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -77.938 Dist. restrs. and SS energy: -206.917 (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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1112.396240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.396240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.113270 (E_RNA) where: Base-Base interactions energy: -625.757 where: short stacking energy: -263.883 Base-Backbone interact. energy: 0.065 local terms energy: -283.420763 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: -203.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1086.066972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.066972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.067703 (E_RNA) where: Base-Base interactions energy: -585.174 where: short stacking energy: -228.799 Base-Backbone interact. energy: -0.887 local terms energy: -293.007028 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -68.928 Dist. restrs. and SS energy: -206.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1078.213536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.213536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.046764 (E_RNA) where: Base-Base interactions energy: -605.454 where: short stacking energy: -233.169 Base-Backbone interact. energy: -1.275 local terms energy: -266.318070 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: -205.167 (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: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1019.870509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.870509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.393968 (E_RNA) where: Base-Base interactions energy: -570.652 where: short stacking energy: -217.205 Base-Backbone interact. energy: 0.215 local terms energy: -247.956324 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: -201.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1002.015504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.015504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.610697 (E_RNA) where: Base-Base interactions energy: -569.013 where: short stacking energy: -222.981 Base-Backbone interact. energy: 0.482 local terms energy: -232.080047 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: -201.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1317.357599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.357599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.412177 (E_RNA) where: Base-Base interactions energy: -781.258 where: short stacking energy: -303.967 Base-Backbone interact. energy: -2.661 local terms energy: -326.492811 where: bonds (distance) C4'-P energy: -64.331 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -70.717 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -85.123 Dist. restrs. and SS energy: -206.945 (S_DIST_RNA) chem. 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: -1270.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.778276 (E_RNA) where: Base-Base interactions energy: -753.212 where: short stacking energy: -315.416 Base-Backbone interact. energy: -1.808 local terms energy: -308.757337 where: bonds (distance) C4'-P energy: -59.658 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -93.595 Dist. restrs. and SS energy: -206.983 (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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1285.812540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.812540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.822545 (E_RNA) where: Base-Base interactions energy: -755.755 where: short stacking energy: -312.137 Base-Backbone interact. energy: 1.715 local terms energy: -324.782370 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -96.301 Dist. restrs. and SS energy: -206.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1184.237395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.237395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.437395 (E_RNA) where: Base-Base interactions energy: -679.852 where: short stacking energy: -280.988 Base-Backbone interact. energy: -1.152 local terms energy: -294.433322 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1126.860401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.860401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.899253 (E_RNA) where: Base-Base interactions energy: -629.006 where: short stacking energy: -273.567 Base-Backbone interact. energy: 0.285 local terms energy: -291.177419 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: -206.961 (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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1134.285514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.285514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.757206 (E_RNA) where: Base-Base interactions energy: -645.319 where: short stacking energy: -258.788 Base-Backbone interact. energy: -0.915 local terms energy: -286.523328 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: -201.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1079.450751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.450751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.650751 (E_RNA) where: Base-Base interactions energy: -585.651 where: short stacking energy: -237.604 Base-Backbone interact. energy: -1.252 local terms energy: -283.748502 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -75.082 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1046.651724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.651724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.315810 (E_RNA) where: Base-Base interactions energy: -583.332 where: short stacking energy: -223.063 Base-Backbone interact. energy: -1.853 local terms energy: -258.130788 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: -203.336 (S_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: 492 Temperature: 1.300000 Total energy: -1040.867141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.867141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.695038 (E_RNA) where: Base-Base interactions energy: -580.190 where: short stacking energy: -226.904 Base-Backbone interact. energy: -1.057 local terms energy: -254.448165 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: -205.172 (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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -993.281262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.281262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.997714 (E_RNA) where: Base-Base interactions energy: -553.840 where: short stacking energy: -222.244 Base-Backbone interact. energy: -0.447 local terms energy: -237.710556 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: -201.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1318.124535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.124535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.949636 (E_RNA) where: Base-Base interactions energy: -787.468 where: short stacking energy: -287.815 Base-Backbone interact. energy: -1.324 local terms energy: -324.157627 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -89.253 Dist. restrs. and SS energy: -205.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1282.220307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.220307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.227854 (E_RNA) where: Base-Base interactions energy: -748.465 where: short stacking energy: -316.046 Base-Backbone interact. energy: 0.734 local terms energy: -327.496454 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -95.455 Dist. restrs. and SS energy: -206.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1268.793543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.793543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.993543 (E_RNA) where: Base-Base interactions energy: -735.462 where: short stacking energy: -288.357 Base-Backbone interact. energy: -3.709 local terms energy: -320.822360 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -88.596 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1197.730572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.730572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.930572 (E_RNA) where: Base-Base interactions energy: -675.420 where: short stacking energy: -288.721 Base-Backbone interact. energy: -1.404 local terms energy: -312.106541 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -69.682 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -87.201 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1148.559158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.559158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.562824 (E_RNA) where: Base-Base interactions energy: -650.810 where: short stacking energy: -260.026 Base-Backbone interact. energy: -0.112 local terms energy: -290.640597 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -79.334 Dist. restrs. and SS energy: -206.996 (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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1115.469647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.469647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.508487 (E_RNA) where: Base-Base interactions energy: -624.722 where: short stacking energy: -258.724 Base-Backbone interact. energy: -1.555 local terms energy: -282.230677 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -70.656 Dist. restrs. and SS energy: -206.961 (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: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1075.619392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.619392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.443900 (E_RNA) where: Base-Base interactions energy: -586.814 where: short stacking energy: -237.562 Base-Backbone interact. energy: -0.851 local terms energy: -282.778856 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -61.121 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: -205.175 (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: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1059.876582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.876582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.157795 (E_RNA) where: Base-Base interactions energy: -587.918 where: short stacking energy: -234.109 Base-Backbone interact. energy: 0.770 local terms energy: -273.009325 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: -199.719 (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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1026.279810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.279810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.288098 (E_RNA) where: Base-Base interactions energy: -560.773 where: short stacking energy: -222.788 Base-Backbone interact. energy: -0.479 local terms energy: -258.036527 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -62.246 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: -206.992 (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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1002.991586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.991586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.891717 (E_RNA) where: Base-Base interactions energy: -550.207 where: short stacking energy: -214.296 Base-Backbone interact. energy: -0.343 local terms energy: -247.341757 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: -205.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1319.920193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.920193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.120193 (E_RNA) where: Base-Base interactions energy: -776.738 where: short stacking energy: -294.223 Base-Backbone interact. energy: -1.579 local terms energy: -332.802995 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -70.929 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -92.793 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1290.692668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.692668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.892668 (E_RNA) where: Base-Base interactions energy: -765.824 where: short stacking energy: -310.704 Base-Backbone interact. energy: 0.653 local terms energy: -316.721526 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -94.432 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1283.149454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.149454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.349454 (E_RNA) where: Base-Base interactions energy: -760.168 where: short stacking energy: -311.349 Base-Backbone interact. energy: -0.333 local terms energy: -313.848277 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -93.792 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1164.109096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.109096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.309096 (E_RNA) where: Base-Base interactions energy: -675.658 where: short stacking energy: -277.127 Base-Backbone interact. energy: -0.553 local terms energy: -279.097949 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1152.201928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.201928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.442992 (E_RNA) where: Base-Base interactions energy: -651.316 where: short stacking energy: -267.295 Base-Backbone interact. energy: -2.885 local terms energy: -298.241741 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -68.537 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: -199.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1093.110530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.110530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.936968 (E_RNA) where: Base-Base interactions energy: -633.525 where: short stacking energy: -259.248 Base-Backbone interact. energy: -0.358 local terms energy: -254.054050 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: -205.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1093.732033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.732033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.549956 (E_RNA) where: Base-Base interactions energy: -606.459 where: short stacking energy: -255.489 Base-Backbone interact. energy: -1.105 local terms energy: -280.985797 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: -205.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1048.926314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.926314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.126314 (E_RNA) where: Base-Base interactions energy: -580.887 where: short stacking energy: -236.328 Base-Backbone interact. energy: -0.694 local terms energy: -258.545183 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -73.442 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1030.302957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.302957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.321482 (E_RNA) where: Base-Base interactions energy: -575.100 where: short stacking energy: -232.383 Base-Backbone interact. energy: -1.573 local terms energy: -246.648678 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: -206.981 (S_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: 494 Temperature: 1.350000 Total energy: -1015.485219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.485219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.983832 (E_RNA) where: Base-Base interactions energy: -554.380 where: short stacking energy: -215.101 Base-Backbone interact. energy: -0.486 local terms energy: -259.118092 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -77.362 Dist. restrs. and SS energy: -201.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1307.427173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.427173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.627173 (E_RNA) where: Base-Base interactions energy: -772.294 where: short stacking energy: -300.613 Base-Backbone interact. energy: -2.352 local terms energy: -323.981343 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -91.502 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1291.692178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.692178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.703451 (E_RNA) where: Base-Base interactions energy: -755.271 where: short stacking energy: -308.403 Base-Backbone interact. energy: -3.654 local terms energy: -325.778480 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -96.397 Dist. restrs. and SS energy: -206.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1276.898959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.898959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.903409 (E_RNA) where: Base-Base interactions energy: -739.873 where: short stacking energy: -310.302 Base-Backbone interact. energy: 1.385 local terms energy: -331.415399 where: bonds (distance) C4'-P energy: -65.856 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -71.577 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -88.894 Dist. restrs. and SS energy: -206.996 (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: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1178.709079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.709079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.194806 (E_RNA) where: Base-Base interactions energy: -664.551 where: short stacking energy: -268.748 Base-Backbone interact. energy: -1.853 local terms energy: -310.790742 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -84.712 Dist. restrs. and SS energy: -201.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1112.219380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.219380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.945742 (E_RNA) where: Base-Base interactions energy: -632.353 where: short stacking energy: -269.916 Base-Backbone interact. energy: 1.994 local terms energy: -278.586742 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: -203.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1089.736704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.736704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.156328 (E_RNA) where: Base-Base interactions energy: -606.518 where: short stacking energy: -243.807 Base-Backbone interact. energy: -1.310 local terms energy: -280.328393 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: -201.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1084.671797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.671797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.696922 (E_RNA) where: Base-Base interactions energy: -635.042 where: short stacking energy: -260.857 Base-Backbone interact. energy: 1.735 local terms energy: -244.389600 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: -206.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1095.341991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.341991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.541991 (E_RNA) where: Base-Base interactions energy: -605.934 where: short stacking energy: -250.522 Base-Backbone interact. energy: -0.874 local terms energy: -279.734239 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -77.230 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1034.259841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.259841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.459841 (E_RNA) where: Base-Base interactions energy: -584.494 where: short stacking energy: -234.285 Base-Backbone interact. energy: -1.753 local terms energy: -239.212176 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -67.468 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1064.013222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.013222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.846797 (E_RNA) where: Base-Base interactions energy: -591.671 where: short stacking energy: -235.623 Base-Backbone interact. energy: 0.310 local terms energy: -267.485809 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: -205.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1316.900005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.900005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.917036 (E_RNA) where: Base-Base interactions energy: -760.467 where: short stacking energy: -310.200 Base-Backbone interact. energy: -0.368 local terms energy: -349.082493 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -68.285 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -97.308 Dist. restrs. and SS energy: -206.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1287.817797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.817797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.017797 (E_RNA) where: Base-Base interactions energy: -752.063 where: short stacking energy: -302.231 Base-Backbone interact. energy: -0.172 local terms energy: -326.782941 where: bonds (distance) C4'-P energy: -61.677 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -52.903 tors. eta vs tors. theta energy: -90.247 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1257.589112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.589112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.420787 (E_RNA) where: Base-Base interactions energy: -736.336 where: short stacking energy: -297.078 Base-Backbone interact. energy: -1.894 local terms energy: -314.190630 where: bonds (distance) C4'-P energy: -62.200 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -90.602 Dist. restrs. and SS energy: -205.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1187.983661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.983661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.012742 (E_RNA) where: Base-Base interactions energy: -679.714 where: short stacking energy: -289.100 Base-Backbone interact. energy: 1.977 local terms energy: -303.275411 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: -206.971 (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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1111.150212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.150212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.181122 (E_RNA) where: Base-Base interactions energy: -633.126 where: short stacking energy: -254.392 Base-Backbone interact. energy: -1.461 local terms energy: -269.594586 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: -206.969 (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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1093.128698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.128698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.601784 (E_RNA) where: Base-Base interactions energy: -620.221 where: short stacking energy: -259.338 Base-Backbone interact. energy: -0.228 local terms energy: -271.153203 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: -201.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1107.431532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.431532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.728966 (E_RNA) where: Base-Base interactions energy: -638.670 where: short stacking energy: -255.703 Base-Backbone interact. energy: -0.381 local terms energy: -268.677967 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -83.517 Dist. restrs. and SS energy: -199.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1051.421513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.421513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.538312 (E_RNA) where: Base-Base interactions energy: -592.377 where: short stacking energy: -236.761 Base-Backbone interact. energy: -2.268 local terms energy: -258.893202 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: -197.883 (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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1061.018928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.018928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.923771 (E_RNA) where: Base-Base interactions energy: -612.550 where: short stacking energy: -253.790 Base-Backbone interact. energy: -1.837 local terms energy: -241.536440 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -70.581 Dist. restrs. and SS energy: -205.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1041.334675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.334675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.534675 (E_RNA) where: Base-Base interactions energy: -577.205 where: short stacking energy: -226.868 Base-Backbone interact. energy: 1.432 local terms energy: -256.762138 where: bonds (distance) C4'-P energy: -59.117 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1306.800600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.800600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.640269 (E_RNA) where: Base-Base interactions energy: -773.007 where: short stacking energy: -310.458 Base-Backbone interact. energy: -0.610 local terms energy: -328.023464 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -99.049 Dist. restrs. and SS energy: -205.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1314.974666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.974666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.018184 (E_RNA) where: Base-Base interactions energy: -782.773 where: short stacking energy: -302.671 Base-Backbone interact. energy: -2.194 local terms energy: -323.051006 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -93.257 Dist. restrs. and SS energy: -206.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1240.831519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.831519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.031519 (E_RNA) where: Base-Base interactions energy: -724.694 where: short stacking energy: -298.732 Base-Backbone interact. energy: 0.101 local terms energy: -307.437937 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1188.221220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.221220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.421220 (E_RNA) where: Base-Base interactions energy: -671.974 where: short stacking energy: -287.267 Base-Backbone interact. energy: 3.358 local terms energy: -310.805141 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -83.436 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1123.125764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.125764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.976410 (E_RNA) where: Base-Base interactions energy: -640.503 where: short stacking energy: -245.303 Base-Backbone interact. energy: -2.066 local terms energy: -275.407750 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: -205.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1111.403421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.403421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.450707 (E_RNA) where: Base-Base interactions energy: -612.248 where: short stacking energy: -244.420 Base-Backbone interact. energy: -1.255 local terms energy: -290.947531 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: -206.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1064.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.545377 (E_RNA) where: Base-Base interactions energy: -588.611 where: short stacking energy: -229.828 Base-Backbone interact. energy: -1.750 local terms energy: -267.184057 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: -206.960 (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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1096.459505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.459505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.156523 (E_RNA) where: Base-Base interactions energy: -626.326 where: short stacking energy: -244.430 Base-Backbone interact. energy: -1.120 local terms energy: -265.710469 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: -203.303 (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: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1015.495688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.495688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.316046 (E_RNA) where: Base-Base interactions energy: -560.356 where: short stacking energy: -224.095 Base-Backbone interact. energy: -0.755 local terms energy: -249.205005 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: -205.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1020.532181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.532181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.492830 (E_RNA) where: Base-Base interactions energy: -578.350 where: short stacking energy: -231.933 Base-Backbone interact. energy: -2.313 local terms energy: -243.829636 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: -196.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1315.951026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.951026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.151026 (E_RNA) where: Base-Base interactions energy: -775.284 where: short stacking energy: -320.033 Base-Backbone interact. energy: 2.696 local terms energy: -334.562895 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -98.632 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1292.006487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.006487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.206487 (E_RNA) where: Base-Base interactions energy: -763.782 where: short stacking energy: -299.858 Base-Backbone interact. energy: -3.527 local terms energy: -315.897881 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -67.711 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -89.322 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1242.509432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.509432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.330451 (E_RNA) where: Base-Base interactions energy: -721.026 where: short stacking energy: -286.169 Base-Backbone interact. energy: -0.565 local terms energy: -315.739124 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -66.967 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -205.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1202.299200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.299200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.499200 (E_RNA) where: Base-Base interactions energy: -674.510 where: short stacking energy: -296.113 Base-Backbone interact. energy: -2.439 local terms energy: -316.549503 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1127.659936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.659936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.519607 (E_RNA) where: Base-Base interactions energy: -635.583 where: short stacking energy: -252.869 Base-Backbone interact. energy: -0.668 local terms energy: -286.269191 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -51.081 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: -205.140 (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: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1148.436196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.436196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.258338 (E_RNA) where: Base-Base interactions energy: -651.381 where: short stacking energy: -261.241 Base-Backbone interact. energy: -0.173 local terms energy: -291.704013 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: -205.178 (S_DIST_RNA) chem. 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: -1111.103648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.103648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.303648 (E_RNA) where: Base-Base interactions energy: -635.522 where: short stacking energy: -268.732 Base-Backbone interact. energy: -0.374 local terms energy: -266.407942 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -84.716 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1028.207589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.207589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.015229 (E_RNA) where: Base-Base interactions energy: -581.635 where: short stacking energy: -226.167 Base-Backbone interact. energy: -1.273 local terms energy: -240.106890 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: -205.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1042.035605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.035605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.662987 (E_RNA) where: Base-Base interactions energy: -583.328 where: short stacking energy: -224.565 Base-Backbone interact. energy: 0.903 local terms energy: -256.238111 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: -203.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -998.538996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.538996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.399087 (E_RNA) where: Base-Base interactions energy: -547.647 where: short stacking energy: -199.444 Base-Backbone interact. energy: -2.272 local terms energy: -243.480166 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: -205.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1307.357512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.357512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.184646 (E_RNA) where: Base-Base interactions energy: -759.217 where: short stacking energy: -322.168 Base-Backbone interact. energy: -1.854 local terms energy: -341.113105 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -98.382 Dist. restrs. and SS energy: -205.173 (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: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1284.213270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.213270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.413270 (E_RNA) where: Base-Base interactions energy: -747.941 where: short stacking energy: -314.507 Base-Backbone interact. energy: -1.170 local terms energy: -326.302104 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -92.549 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1280.280268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.280268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.939058 (E_RNA) where: Base-Base interactions energy: -752.986 where: short stacking energy: -299.080 Base-Backbone interact. energy: -1.922 local terms energy: -322.030929 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -49.913 tors. eta vs tors. theta energy: -87.381 Dist. restrs. and SS energy: -203.341 (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: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1186.546956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.546956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.746956 (E_RNA) where: Base-Base interactions energy: -663.780 where: short stacking energy: -272.819 Base-Backbone interact. energy: -0.651 local terms energy: -313.315387 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -76.856 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1123.641726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.641726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.841726 (E_RNA) where: Base-Base interactions energy: -629.271 where: short stacking energy: -261.663 Base-Backbone interact. energy: -1.099 local terms energy: -284.471218 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -80.588 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1133.867159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.867159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.067159 (E_RNA) where: Base-Base interactions energy: -633.403 where: short stacking energy: -274.775 Base-Backbone interact. energy: 4.522 local terms energy: -296.186010 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -83.933 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1110.257461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.257461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.457461 (E_RNA) where: Base-Base interactions energy: -621.477 where: short stacking energy: -265.163 Base-Backbone interact. energy: 0.581 local terms energy: -280.561985 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1066.857216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.857216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.057216 (E_RNA) where: Base-Base interactions energy: -613.035 where: short stacking energy: -266.128 Base-Backbone interact. energy: -0.451 local terms energy: -244.571292 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -68.130 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1019.416188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.416188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.886437 (E_RNA) where: Base-Base interactions energy: -571.277 where: short stacking energy: -219.464 Base-Backbone interact. energy: -0.184 local terms energy: -246.425821 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: -201.530 (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: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1028.560670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.560670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.228033 (E_RNA) where: Base-Base interactions energy: -581.934 where: short stacking energy: -229.275 Base-Backbone interact. energy: -0.737 local terms energy: -242.557097 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: -203.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1329.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.728649 (E_RNA) where: Base-Base interactions energy: -791.169 where: short stacking energy: -307.366 Base-Backbone interact. energy: -2.471 local terms energy: -327.088654 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -91.769 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1290.112875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.112875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.037384 (E_RNA) where: Base-Base interactions energy: -751.776 where: short stacking energy: -305.674 Base-Backbone interact. energy: -2.159 local terms energy: -331.102004 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -98.689 Dist. restrs. and SS energy: -205.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1276.993744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.993744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.837086 (E_RNA) where: Base-Base interactions energy: -781.305 where: short stacking energy: -301.431 Base-Backbone interact. energy: -0.900 local terms energy: -289.632694 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: -205.157 (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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1198.233756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.233756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.883341 (E_RNA) where: Base-Base interactions energy: -675.856 where: short stacking energy: -281.911 Base-Backbone interact. energy: 0.721 local terms energy: -319.748763 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -66.788 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -81.694 Dist. restrs. and SS energy: -203.350 (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: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1161.577616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.577616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.409378 (E_RNA) where: Base-Base interactions energy: -662.581 where: short stacking energy: -269.767 Base-Backbone interact. energy: -1.061 local terms energy: -292.767523 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -84.764 Dist. restrs. and SS energy: -205.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1129.538995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.538995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.582783 (E_RNA) where: Base-Base interactions energy: -642.578 where: short stacking energy: -266.248 Base-Backbone interact. energy: -0.852 local terms energy: -279.152560 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -73.168 Dist. restrs. and SS energy: -206.956 (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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1098.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.008495 (E_RNA) where: Base-Base interactions energy: -617.961 where: short stacking energy: -246.980 Base-Backbone interact. energy: -5.903 local terms energy: -273.144871 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -78.115 Dist. restrs. and SS energy: -201.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1055.940393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.940393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.013103 (E_RNA) where: Base-Base interactions energy: -592.726 where: short stacking energy: -226.937 Base-Backbone interact. energy: -1.222 local terms energy: -255.064983 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: -206.927 (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: 500 Temperature: 1.300000 Total energy: -1019.798110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.798110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.912739 (E_RNA) where: Base-Base interactions energy: -574.872 where: short stacking energy: -237.621 Base-Backbone interact. energy: 0.233 local terms energy: -247.273340 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: -197.885 (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: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -998.655293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.655293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.431551 (E_RNA) where: Base-Base interactions energy: -551.440 where: short stacking energy: -216.101 Base-Backbone interact. energy: -2.571 local terms energy: -241.420103 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: -203.224 (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: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1292.744516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.744516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.748790 (E_RNA) where: Base-Base interactions energy: -756.002 where: short stacking energy: -308.952 Base-Backbone interact. energy: -1.612 local terms energy: -328.134723 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -88.384 Dist. restrs. and SS energy: -206.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1288.005714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.005714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.205714 (E_RNA) where: Base-Base interactions energy: -753.643 where: short stacking energy: -288.848 Base-Backbone interact. energy: -2.051 local terms energy: -323.511403 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -83.194 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1276.402709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.402709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.329472 (E_RNA) where: Base-Base interactions energy: -751.302 where: short stacking energy: -297.120 Base-Backbone interact. energy: -1.650 local terms energy: -318.377842 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -88.973 Dist. restrs. and SS energy: -205.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1170.606089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.606089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.527408 (E_RNA) where: Base-Base interactions energy: -676.614 where: short stacking energy: -274.264 Base-Backbone interact. energy: -2.232 local terms energy: -286.681383 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: -205.079 (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: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1157.675676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.675676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.525341 (E_RNA) where: Base-Base interactions energy: -649.944 where: short stacking energy: -264.886 Base-Backbone interact. energy: -3.573 local terms energy: -299.008281 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: -205.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1120.511457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.511457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.155767 (E_RNA) where: Base-Base interactions energy: -641.105 where: short stacking energy: -267.794 Base-Backbone interact. energy: -2.071 local terms energy: -273.979849 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -73.611 Dist. restrs. and SS energy: -203.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1090.874406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.874406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.903880 (E_RNA) where: Base-Base interactions energy: -603.919 where: short stacking energy: -247.404 Base-Backbone interact. energy: -1.717 local terms energy: -278.267869 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -79.935 Dist. restrs. and SS energy: -206.971 (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: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1044.908332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.908332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.749590 (E_RNA) where: Base-Base interactions energy: -578.023 where: short stacking energy: -240.305 Base-Backbone interact. energy: 1.720 local terms energy: -263.446058 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -72.996 Dist. restrs. and SS energy: -205.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1053.604748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.604748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.468770 (E_RNA) where: Base-Base interactions energy: -576.535 where: short stacking energy: -234.958 Base-Backbone interact. energy: -2.048 local terms energy: -269.886466 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -71.169 Dist. restrs. and SS energy: -205.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1009.080279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.080279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.943947 (E_RNA) where: Base-Base interactions energy: -566.854 where: short stacking energy: -226.374 Base-Backbone interact. energy: -0.938 local terms energy: -245.151934 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: -196.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 40593173 moves confirmed later: 44508676 all moves confirmed: 85101849 percent of confirmed moves: 10.637731 current total energy: -1270.609129 recalc. total energy: -1270.609129 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 42521409 moves confirmed later: 47147222 all moves confirmed: 89668631 percent of confirmed moves: 11.208579 current total energy: -1230.332435 recalc. total energy: -1230.332435 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 44836647 moves confirmed later: 50356228 all moves confirmed: 95192875 percent of confirmed moves: 11.899109 current total energy: -1208.612206 recalc. total energy: -1208.612206 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 47503461 moves confirmed later: 53907566 all moves confirmed: 101411027 percent of confirmed moves: 12.676378 current total energy: -1139.824268 recalc. total energy: -1139.824268 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 51762784 moves confirmed later: 60007154 all moves confirmed: 111769938 percent of confirmed moves: 13.971242 current total energy: -1115.975675 recalc. total energy: -1115.975675 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 46394322 moves confirmed later: 52264813 all moves confirmed: 98659135 percent of confirmed moves: 12.332392 current total energy: -1046.715425 recalc. total energy: -1046.715425 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 48458045 moves confirmed later: 55158868 all moves confirmed: 103616913 percent of confirmed moves: 12.952114 current total energy: -1009.034302 recalc. total energy: -1009.034302 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 44478001 moves confirmed later: 49756281 all moves confirmed: 94234282 percent of confirmed moves: 11.779285 current total energy: -951.352794 recalc. total energy: -951.352794 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 47659432 moves confirmed later: 54136113 all moves confirmed: 101795545 percent of confirmed moves: 12.724443 current total energy: -966.078246 recalc. total energy: -966.078246 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 46235402 moves confirmed later: 52049566 all moves confirmed: 98284968 percent of confirmed moves: 12.285621 current total energy: -867.118762 recalc. total energy: -867.118762 out arg RESULTS//1/S1_RNA_search-b1bcab3c_01 Time of doing 8000000 iterations: 13851.969 seconds